2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile

C19H12ClN3OS2 — CID 3516967

IUPAC2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C19H12ClN3OS2/c20-14-7-3-1-5-12(14)11-23-18(24)17-16(22-19(23)25-10-9-21)13-6-2-4-8-15(13)26-17/h1-8H,10-11H2
InChIKeyDBBFAUYSMCGASM-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.93
Rot. Bonds4

About 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile

2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 3516967) has the molecular formula C19H12ClN3OS2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID3516967
Molecular FormulaC19H12ClN3OS2
Molecular Weight397.91 g/mol
Exact Mass397.01
IUPAC Name2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C19H12ClN3OS2/c20-14-7-3-1-5-12(14)11-23-18(24)17-16(22-19(23)25-10-9-21)13-6-2-4-8-15(13)26-17/h1-8H,10-11H2
InChIKeyDBBFAUYSMCGASM-UHFFFAOYSA-N
XLogP4.93
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134868
3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3516966
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3503860
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049154
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride
CID 53352604
2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3596173
2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3530682
4-[(2-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769900
5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769887
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049158
3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
CID 3957895

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 3516967) is 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile is N#CCSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is DBBFAUYSMCGASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3OS2/c20-14-7-3-1-5-12(14)11-23-18(24)17-16(22-19(23)25-10-9-21)13-6-2-4-8-15(13)26-17/h1-8H,10-11H2.
What are the key properties of 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 397.91 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3516967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).