2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C131H114F8N14O9S7 — CID 158970312

IUPAC2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC.Cc1cccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.O=c1[nH]c(/C=C/c2cc(F)ccc2F)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccc(F)cc2)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccc(F)cc2F)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccccc2C(F)(F)F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H22N2O3S.C19H15F3N2OS.C19H18N2OS.2C18H14F2N2OS.C18H15FN2OS.C18H16N2OS/c1-3-26-15-10-8-13(12-16(15)25-2)9-11-18-22-20(24)19-14-6-4-5-7-17(14)27-21(19)23-18;20-19(21,22)13-7-3-1-5-11(13)9-10-15-23-17(25)16-12-6-2-4-8-14(12)26-18(16)24-15;1-12-5-4-6-13(11-12)9-10-16-20-18(22)17-14-7-2-3-8-15(14)23-19(17)21-16;19-11-6-7-13(20)10(9-11)5-8-15-21-17(23)16-12-3-1-2-4-14(12)24-18(16)22-15;19-11-7-5-10(13(20)9-11)6-8-15-21-17(23)16-12-3-1-2-4-14(12)24-18(16)22-15;19-12-8-5-11(6-9-12)7-10-15-20-17(22)16-13-3-1-2-4-14(13)23-18(16)21-15;21-17-16-13-8-4-5-9-14(13)22-18(16)20-15(19-17)11-10-12-6-2-1-3-7-12/h8-12H,3-7H2,1-2H3,(H,22,23,24);1,3,5,7,9-10H,2,4,6,8H2,(H,23,24,25);4-6,9-11H,2-3,7-8H2,1H3,(H,20,21,22);2*5-9H,1-4H2,(H,21,22,23);5-10H,1-4H2,(H,20,21,22);1-3,6-7,10-11H,4-5,8-9H2,(H,19,20,21)/b11-9+;2*10-9+;8-5+;8-6+;10-7+;11-10+
InChIKeyJNSNVDJWJKTGBQ-OPEHLLOFSA-N
MW2404.89 g/mol
LogP30.67
Rot. Bonds17

About 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 158970312) has the molecular formula C131H114F8N14O9S7 and a molecular weight of 2404.89 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID158970312
Molecular FormulaC131H114F8N14O9S7
Molecular Weight2404.89 g/mol
Exact Mass2402.68
IUPAC Name2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC.Cc1cccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.O=c1[nH]c(/C=C/c2cc(F)ccc2F)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccc(F)cc2)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccc(F)cc2F)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccccc2C(F)(F)F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H22N2O3S.C19H15F3N2OS.C19H18N2OS.2C18H14F2N2OS.C18H15FN2OS.C18H16N2OS/c1-3-26-15-10-8-13(12-16(15)25-2)9-11-18-22-20(24)19-14-6-4-5-7-17(14)27-21(19)23-18;20-19(21,22)13-7-3-1-5-11(13)9-10-15-23-17(25)16-12-6-2-4-8-14(12)26-18(16)24-15;1-12-5-4-6-13(11-12)9-10-16-20-18(22)17-14-7-2-3-8-15(14)23-19(17)21-16;19-11-6-7-13(20)10(9-11)5-8-15-21-17(23)16-12-3-1-2-4-14(12)24-18(16)22-15;19-11-7-5-10(13(20)9-11)6-8-15-21-17(23)16-12-3-1-2-4-14(12)24-18(16)22-15;19-12-8-5-11(6-9-12)7-10-15-20-17(22)16-13-3-1-2-4-14(13)23-18(16)21-15;21-17-16-13-8-4-5-9-14(13)22-18(16)20-15(19-17)11-10-12-6-2-1-3-7-12/h8-12H,3-7H2,1-2H3,(H,22,23,24);1,3,5,7,9-10H,2,4,6,8H2,(H,23,24,25);4-6,9-11H,2-3,7-8H2,1H3,(H,20,21,22);2*5-9H,1-4H2,(H,21,22,23);5-10H,1-4H2,(H,20,21,22);1-3,6-7,10-11H,4-5,8-9H2,(H,19,20,21)/b11-9+;2*10-9+;8-5+;8-6+;10-7+;11-10+
InChIKeyJNSNVDJWJKTGBQ-OPEHLLOFSA-N
XLogP30.67
TPSA338.71 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002404.89
LogP ≤ 530.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methoxy-4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]acetic acid
CID 8586245
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586222
5-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555296
2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8015022
10-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586465
5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 22830092
(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912494
2-[2-(2-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4019091
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
2-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135413589

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 158970312) is 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC.Cc1cccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.O=c1[nH]c(/C=C/c2cc(F)ccc2F)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccc(F)cc2)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccc(F)cc2F)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3.O=c1[nH]c(/C=C/c2ccccc2C(F)(F)F)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JNSNVDJWJKTGBQ-OPEHLLOFSA-N. The full InChI is InChI=1S/C21H22N2O3S.C19H15F3N2OS.C19H18N2OS.2C18H14F2N2OS.C18H15FN2OS.C18H16N2OS/c1-3-26-15-10-8-13(12-16(15)25-2)9-11-18-22-20(24)19-14-6-4-5-7-17(14)27-21(19)23-18;20-19(21,22)13-7-3-1-5-11(13)9-10-15-23-17(25)16-12-6-2-4-8-14(12)26-18(16)24-15;1-12-5-4-6-13(11-12)9-10-16-20-18(22)17-14-7-2-3-8-15(14)23-19(17)21-16;19-11-6-7-13(20)10(9-11)5-8-15-21-17(23)16-12-3-1-2-4-14(12)24-18(16)22-15;19-11-7-5-10(13(20)9-11)6-8-15-21-17(23)16-12-3-1-2-4-14(12)24-18(16)22-15;19-12-8-5-11(6-9-12)7-10-15-20-17(22)16-13-3-1-2-4-14(13)23-18(16)21-15;21-17-16-13-8-4-5-9-14(13)22-18(16)20-15(19-17)11-10-12-6-2-1-3-7-12/h8-12H,3-7H2,1-2H3,(H,22,23,24);1,3,5,7,9-10H,2,4,6,8H2,(H,23,24,25);4-6,9-11H,2-3,7-8H2,1H3,(H,20,21,22);2*5-9H,1-4H2,(H,21,22,23);5-10H,1-4H2,(H,20,21,22);1-3,6-7,10-11H,4-5,8-9H2,(H,19,20,21)/b11-9+;2*10-9+;8-5+;8-6+;10-7+;11-10+.
What are the key properties of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 2404.89 g/mol, XLogP of 30.67, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 158970312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).