2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H19ClN2O2S — CID 27129929

IUPAC2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-2-25-13-9-7-12(8-10-13)11-15(21)18-22-19(24)17-14-5-3-4-6-16(14)26-20(17)23-18/h7-11H,2-6H2,1H3,(H,22,23,24)/b15-11-
InChIKeyGNXFWTHHNXOSIM-PTNGSMBKSA-N
MW386.90 g/mol
LogP5.00
Rot. Bonds4

About 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 27129929) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID27129929
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-2-25-13-9-7-12(8-10-13)11-15(21)18-22-19(24)17-14-5-3-4-6-16(14)26-20(17)23-18/h7-11H,2-6H2,1H3,(H,22,23,24)/b15-11-
InChIKeyGNXFWTHHNXOSIM-PTNGSMBKSA-N
XLogP5.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide
CID 134040802
10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
(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
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7506960
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
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
10-[(Z)-2-(4-bromothiophen-2-yl)-1-chloroethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 30228876
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27822896
2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3991044
2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid
CID 4838224

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 27129929) is 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GNXFWTHHNXOSIM-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-2-25-13-9-7-12(8-10-13)11-15(21)18-22-19(24)17-14-5-3-4-6-16(14)26-20(17)23-18/h7-11H,2-6H2,1H3,(H,22,23,24)/b15-11-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 386.90 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27129929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).