2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

C23H21ClN2OS2 — CID 3596173

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2Cl)n1C1CCCCC1
InChIInChI=1S/C23H21ClN2OS2/c24-18-12-6-4-8-15(18)14-28-23-25-20-17-11-5-7-13-19(17)29-21(20)22(27)26(23)16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2
InChIKeyXTRAGAIWUULGJS-UHFFFAOYSA-N
MW441.02 g/mol
LogP7.06
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 3596173) has the molecular formula C23H21ClN2OS2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID3596173
Molecular FormulaC23H21ClN2OS2
Molecular Weight441.02 g/mol
Exact Mass440.08
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2Cl)n1C1CCCCC1
InChIInChI=1S/C23H21ClN2OS2/c24-18-12-6-4-8-15(18)14-28-23-25-20-17-11-5-7-13-19(17)29-21(20)22(27)26(23)16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2
InChIKeyXTRAGAIWUULGJS-UHFFFAOYSA-N
XLogP7.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 4208322
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049154
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3516967
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049158
N-(2-chlorophenyl)-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134868
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 38921957
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride
CID 53352604
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188546
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46256385
3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3516966

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 3596173) is 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1c2sc3ccccc3c2nc(SCc2ccccc2Cl)n1C1CCCCC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is XTRAGAIWUULGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2OS2/c24-18-12-6-4-8-15(18)14-28-23-25-20-17-11-5-7-13-19(17)29-21(20)22(27)26(23)16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 441.02 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3596173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).