3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H23ClN2O2S2 — CID 3919760

IUPAC3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SC3CCCCC3=O)nc3sc4c(c3c2=O)CCCC4)cc1Cl
InChIInChI=1S/C23H23ClN2O2S2/c1-13-10-11-14(12-16(13)24)26-22(28)20-15-6-2-4-8-18(15)29-21(20)25-23(26)30-19-9-5-3-7-17(19)27/h10-12,19H,2-9H2,1H3
InChIKeyIMBZYWJUFXSXKC-UHFFFAOYSA-N
MW459.04 g/mol
LogP5.89
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3919760) has the molecular formula C23H23ClN2O2S2 and a molecular weight of 459.04 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3919760
Molecular FormulaC23H23ClN2O2S2
Molecular Weight459.04 g/mol
Exact Mass458.09
IUPAC Name3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SC3CCCCC3=O)nc3sc4c(c3c2=O)CCCC4)cc1Cl
InChIInChI=1S/C23H23ClN2O2S2/c1-13-10-11-14(12-16(13)24)26-22(28)20-15-6-2-4-8-18(15)29-21(20)25-23(26)30-19-9-5-3-7-17(19)27/h10-12,19H,2-9H2,1H3
InChIKeyIMBZYWJUFXSXKC-UHFFFAOYSA-N
XLogP5.89
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one 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

3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4214054
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-methylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7459412
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
3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4679680
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823880
(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
3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24595780
3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2372997
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681563

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3919760) is 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(-n2c(SC3CCCCC3=O)nc3sc4c(c3c2=O)CCCC4)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IMBZYWJUFXSXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S2/c1-13-10-11-14(12-16(13)24)26-22(28)20-15-6-2-4-8-18(15)29-21(20)25-23(26)30-19-9-5-3-7-17(19)27/h10-12,19H,2-9H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 459.04 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3919760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).