2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid

C20H17N3O3S — CID 16816487

IUPAC2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccccc1-n1c(SC(C)C(=O)O)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H17N3O3S/c1-11-7-3-6-10-15(11)23-18(24)17-16(13-8-4-5-9-14(13)21-17)22-20(23)27-12(2)19(25)26/h3-10,12,21H,1-2H3,(H,25,26)
InChIKeyKNSKZPSOHHPIIH-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.74
Rot. Bonds4

About 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid

2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid (PubChem CID 16816487) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
PubChem CID16816487
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccccc1-n1c(SC(C)C(=O)O)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H17N3O3S/c1-11-7-3-6-10-15(11)23-18(24)17-16(13-8-4-5-9-14(13)21-17)22-20(23)27-12(2)19(25)26/h3-10,12,21H,1-2H3,(H,25,26)
InChIKeyKNSKZPSOHHPIIH-UHFFFAOYSA-N
XLogP3.74
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
(2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid
CID 27621076
2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7501406
3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16816693
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16816422
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
N-(2,4-dimethylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816429
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816801
methyl 4-[[2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16816453
ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 2156113

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid (CID 16816487) is 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid is Cc1ccccc1-n1c(SC(C)C(=O)O)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid?
The InChIKey is KNSKZPSOHHPIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-7-3-6-10-15(11)23-18(24)17-16(13-8-4-5-9-14(13)21-17)22-20(23)27-12(2)19(25)26/h3-10,12,21H,1-2H3,(H,25,26).
What are the key properties of 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid?
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid has a molecular weight of 379.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 16816487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).