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

C17H16ClN3O2S — CID 50773482

IUPAC2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
SMILESO=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)NC1CCCC1
InChIInChI=1S/C17H16ClN3O2S/c18-11-6-3-7-12-14(11)15-16(24-12)17(23)21(9-19-15)8-13(22)20-10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H,20,22)
InChIKeyAJVDJHUHYBHMBD-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.32
Rot. Bonds3

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

2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide (PubChem CID 50773482) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
PubChem CID50773482
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
SMILESO=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)NC1CCCC1
InChIInChI=1S/C17H16ClN3O2S/c18-11-6-3-7-12-14(11)15-16(24-12)17(23)21(9-19-15)8-13(22)20-10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H,20,22)
InChIKeyAJVDJHUHYBHMBD-UHFFFAOYSA-N
XLogP3.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.32
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-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-(2,4-dimethylphenyl)acetamide
CID 50774077
9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 27557470
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-cyclopentylacetamide
CID 114583697
N-cyclohexyl-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785191
N-cyclopentyl-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45498399
N-cyclopentyl-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841573
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192
N-cycloheptyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 4815745
N-cyclopropyl-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 33277929
N-(4-methylcyclohexyl)-2-(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 146130124

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide?
The IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide (CID 50773482) is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide.
What is the SMILES notation for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide?
The canonical SMILES for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide is O=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)NC1CCCC1.
What is the InChIKey of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide?
The InChIKey is AJVDJHUHYBHMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c18-11-6-3-7-12-14(11)15-16(24-12)17(23)21(9-19-15)8-13(22)20-10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H,20,22).
What are the key properties of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide?
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide has a molecular weight of 361.85 g/mol, XLogP of 3.32, 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-cyclopentylacetamide is sourced from PubChem (CID 50773482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).