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

C19H14ClN3O2S — CID 50773524

IUPAC2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1cnc2c(sc3cccc(Cl)c32)c1=O
InChIInChI=1S/C19H14ClN3O2S/c1-11-5-2-3-7-13(11)22-15(24)9-23-10-21-17-16-12(20)6-4-8-14(16)26-18(17)19(23)25/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyABVYQQDBSUEXNZ-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.21
Rot. Bonds3

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

2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide (PubChem CID 50773524) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
PubChem CID50773524
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1cnc2c(sc3cccc(Cl)c32)c1=O
InChIInChI=1S/C19H14ClN3O2S/c1-11-5-2-3-7-13(11)22-15(24)9-23-10-21-17-16-12(20)6-4-8-14(16)26-18(17)19(23)25/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyABVYQQDBSUEXNZ-UHFFFAOYSA-N
XLogP4.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
CID 50774077
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-methylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841644
2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 27372598
N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27396906
N-(3-chloro-2-methylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841674
N-(2,6-dimethylphenyl)-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 27373046
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 7574887
9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 27557470
N-(2-methylphenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165508
2-(3-chloro-2-oxopyrazin-1-yl)-N-(2-methylphenyl)acetamide
CID 114561768

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide (CID 50773524) is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1cnc2c(sc3cccc(Cl)c32)c1=O.
What is the InChIKey of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide?
The InChIKey is ABVYQQDBSUEXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-11-5-2-3-7-13(11)22-15(24)9-23-10-21-17-16-12(20)6-4-8-14(16)26-18(17)19(23)25/h2-8,10H,9H2,1H3,(H,22,24).
What are the key properties of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide?
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide has a molecular weight of 383.86 g/mol, XLogP of 4.21, 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-methylphenyl)acetamide is sourced from PubChem (CID 50773524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).