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

C21H23ClN2O2S2 — CID 4302345

IUPAC3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCSc1nc2sc3c(c2c(=O)n1-c1cc(Cl)ccc1OC)CCC(C)C3
InChIInChI=1S/C21H23ClN2O2S2/c1-4-9-27-21-23-19-18(14-7-5-12(2)10-17(14)28-19)20(25)24(21)15-11-13(22)6-8-16(15)26-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3
InChIKeyMVBNKPWNITVCJV-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.74
Rot. Bonds5

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

3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4302345) has the molecular formula C21H23ClN2O2S2 and a molecular weight of 435.01 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4302345
Molecular FormulaC21H23ClN2O2S2
Molecular Weight435.01 g/mol
Exact Mass434.09
IUPAC Name3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCSc1nc2sc3c(c2c(=O)n1-c1cc(Cl)ccc1OC)CCC(C)C3
InChIInChI=1S/C21H23ClN2O2S2/c1-4-9-27-21-23-19-18(14-7-5-12(2)10-17(14)28-19)20(25)24(21)15-11-13(22)6-8-16(15)26-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3
InChIKeyMVBNKPWNITVCJV-UHFFFAOYSA-N
XLogP5.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4835945
2-ethylsulfanyl-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3765559
3-(4-chlorophenyl)-7-methyl-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4593278
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849103
2-(2-hydroxypropylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5176578
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849174
2-[[(7R)-3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644721
N-(2,4-dichlorophenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640291
3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7170552
7-methyl-2-(4-phenoxybutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914874
2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849146
(7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2376277

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4302345) is 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCSc1nc2sc3c(c2c(=O)n1-c1cc(Cl)ccc1OC)CCC(C)C3.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MVBNKPWNITVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S2/c1-4-9-27-21-23-19-18(14-7-5-12(2)10-17(14)28-19)20(25)24(21)15-11-13(22)6-8-16(15)26-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 435.01 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4302345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).