N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide

C23H22N4O2S — CID 71681800

IUPACN-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCC1
InChIInChI=1S/C23H22N4O2S/c28-19(24-15-8-4-5-9-15)14-30-23-26-20-17-12-6-7-13-18(17)25-21(20)22(29)27(23)16-10-2-1-3-11-16/h1-3,6-7,10-13,15,25H,4-5,8-9,14H2,(H,24,28)
InChIKeyGHAQWLIZGNMJCR-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.02
Rot. Bonds5

About N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide

N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (PubChem CID 71681800) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
PubChem CID71681800
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCC1
InChIInChI=1S/C23H22N4O2S/c28-19(24-15-8-4-5-9-15)14-30-23-26-20-17-12-6-7-13-18(17)25-21(20)22(29)27(23)16-10-2-1-3-11-16/h1-3,6-7,10-13,15,25H,4-5,8-9,14H2,(H,24,28)
InChIKeyGHAQWLIZGNMJCR-UHFFFAOYSA-N
XLogP4.02
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156226
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457
N-naphthalen-1-yl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2156004
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
N-(2,5-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155992
N-cyclopropyl-2-(4-oxo-3-phenylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17438808
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177
N-cyclohexyl-2-(4-hydroxy-5-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 135516933
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
N-cyclohexyl-2-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)sulfanylacetamide
CID 17400783
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (CID 71681800) is N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The InChIKey is GHAQWLIZGNMJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-19(24-15-8-4-5-9-15)14-30-23-26-20-17-12-6-7-13-18(17)25-21(20)22(29)27(23)16-10-2-1-3-11-16/h1-3,6-7,10-13,15,25H,4-5,8-9,14H2,(H,24,28).
What are the key properties of N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 71681800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).