2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H21ClF2N2O3S2 — CID 2381039

IUPAC2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cc(OC(F)F)ccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C25H21ClF2N2O3S2/c1-32-16-8-6-15(7-9-16)30-23(31)21-18-4-2-3-5-20(18)35-22(21)29-25(30)34-13-14-12-17(33-24(27)28)10-11-19(14)26/h6-12,24H,2-5,13H2,1H3
InChIKeyFIBYXVFYPNGNKH-UHFFFAOYSA-N
MW535.04 g/mol
LogP6.88
Rot. Bonds7

About 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2381039) has the molecular formula C25H21ClF2N2O3S2 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2381039
Molecular FormulaC25H21ClF2N2O3S2
Molecular Weight535.04 g/mol
Exact Mass534.07
IUPAC Name2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cc(OC(F)F)ccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C25H21ClF2N2O3S2/c1-32-16-8-6-15(7-9-16)30-23(31)21-18-4-2-3-5-20(18)35-22(21)29-25(30)34-13-14-12-17(33-24(27)28)10-11-19(14)26/h6-12,24H,2-5,13H2,1H3
InChIKeyFIBYXVFYPNGNKH-UHFFFAOYSA-N
XLogP6.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanylmethyl]benzonitrile
CID 3336153
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2434580
3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1069499
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849377
butyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3610403
3-(4-chlorophenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577260
7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849266

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2381039) is 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3cc(OC(F)F)ccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FIBYXVFYPNGNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3S2/c1-32-16-8-6-15(7-9-16)30-23(31)21-18-4-2-3-5-20(18)35-22(21)29-25(30)34-13-14-12-17(33-24(27)28)10-11-19(14)26/h6-12,24H,2-5,13H2,1H3.
What are the key properties of 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 535.04 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2381039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).