2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one

C23H23N3OS — CID 16816757

IUPAC2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cccc(-n2c(SC3CCCC3)nc3c([nH]c4ccccc43)c2=O)c1C
InChIInChI=1S/C23H23N3OS/c1-14-8-7-13-19(15(14)2)26-22(27)21-20(17-11-5-6-12-18(17)24-21)25-23(26)28-16-9-3-4-10-16/h5-8,11-13,16,24H,3-4,9-10H2,1-2H3
InChIKeyDAYPQGAUWRYTEK-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.52
Rot. Bonds3

About 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one

2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16816757) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID16816757
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cccc(-n2c(SC3CCCC3)nc3c([nH]c4ccccc43)c2=O)c1C
InChIInChI=1S/C23H23N3OS/c1-14-8-7-13-19(15(14)2)26-22(27)21-20(17-11-5-6-12-18(17)24-21)25-23(26)28-16-9-3-4-10-16/h5-8,11-13,16,24H,3-4,9-10H2,1-2H3
InChIKeyDAYPQGAUWRYTEK-UHFFFAOYSA-N
XLogP5.52
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936369
2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7501406
N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816801
2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816768
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
CID 16816487
N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816808
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914
3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 8858191
3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 46683972
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16816422

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 16816757) is 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1cccc(-n2c(SC3CCCC3)nc3c([nH]c4ccccc43)c2=O)c1C.
What is the InChIKey of 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DAYPQGAUWRYTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-14-8-7-13-19(15(14)2)26-22(27)21-20(17-11-5-6-12-18(17)24-21)25-23(26)28-16-9-3-4-10-16/h5-8,11-13,16,24H,3-4,9-10H2,1-2H3.
What are the key properties of 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 389.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16816757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).