2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile

C20H18ClN3OS2 — CID 7808394

IUPAC2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl
InChIInChI=1S/C20H18ClN3OS2/c1-11-3-6-14-16(9-11)27-18-17(14)19(25)24(20(23-18)26-8-7-22)13-5-4-12(2)15(21)10-13/h4-5,10-11H,3,6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyNSGXKCUHHJDZCC-LLVKDONJSA-N
MW415.97 g/mol
LogP5.15
Rot. Bonds3

About 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile

2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 7808394) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID7808394
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl
InChIInChI=1S/C20H18ClN3OS2/c1-11-3-6-14-16(9-11)27-18-17(14)19(25)24(20(23-18)26-8-7-22)13-5-4-12(2)15(21)10-13/h4-5,10-11H,3,6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyNSGXKCUHHJDZCC-LLVKDONJSA-N
XLogP5.15
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2383324
2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
CID 98413456
(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2548918
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3475181
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
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 35721369
2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2597803
3-(4-chlorophenyl)-7-methyl-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4593278
2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 4844489
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 5137852
(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98929568
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 7808394) is 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is Cc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl.
What is the InChIKey of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is NSGXKCUHHJDZCC-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-11-3-6-14-16(9-11)27-18-17(14)19(25)24(20(23-18)26-8-7-22)13-5-4-12(2)15(21)10-13/h4-5,10-11H,3,6,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 415.97 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 7808394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).