2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide

C20H16ClN3O2S — CID 50774077

IUPAC2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)c(C)c1
InChIInChI=1S/C20H16ClN3O2S/c1-11-6-7-14(12(2)8-11)23-16(25)9-24-10-22-18-17-13(21)4-3-5-15(17)27-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25)
InChIKeyCYJIZIJVVIEVTP-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.52
Rot. Bonds3

About 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide

2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide (PubChem CID 50774077) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
PubChem CID50774077
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)c(C)c1
InChIInChI=1S/C20H16ClN3O2S/c1-11-6-7-14(12(2)8-11)23-16(25)9-24-10-22-18-17-13(21)4-3-5-15(17)27-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25)
InChIKeyCYJIZIJVVIEVTP-UHFFFAOYSA-N
XLogP4.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide 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-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 50773524
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
CID 95920734
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
CID 50773482
N-(2-chloro-4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 27373049
2-(2,3-dimethyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)-N-(2,4-dimethylphenyl)acetamide
CID 39890863
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 9455208
3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22693915
N-(3-chloro-2-methylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841674
N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27396906
N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide
CID 50833267
N-(4-chloro-2-methylphenyl)-2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetamide
CID 7628708
N-(2,4-dimethylphenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784994

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide (CID 50774077) is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)c(C)c1.
What is the InChIKey of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is CYJIZIJVVIEVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-11-6-7-14(12(2)8-11)23-16(25)9-24-10-22-18-17-13(21)4-3-5-15(17)27-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25).
What are the key properties of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide?
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 397.89 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 50774077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).