3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid

C15H15N3O2S — CID 167970693

IUPAC3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid
SMILESCC(C)C(Sc1ncnc2[nH]c3ccccc3c12)C(=O)O
InChIInChI=1S/C15H15N3O2S/c1-8(2)12(15(19)20)21-14-11-9-5-3-4-6-10(9)18-13(11)16-7-17-14/h3-8,12H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyAFRQAOXSDHYUER-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.31
Rot. Bonds4

About 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid

3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid (PubChem CID 167970693) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid
PubChem CID167970693
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid
SMILESCC(C)C(Sc1ncnc2[nH]c3ccccc3c12)C(=O)O
InChIInChI=1S/C15H15N3O2S/c1-8(2)12(15(19)20)21-14-11-9-5-3-4-6-10(9)18-13(11)16-7-17-14/h3-8,12H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyAFRQAOXSDHYUER-UHFFFAOYSA-N
XLogP3.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid
CID 167892957
2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid
CID 71364656
2-quinazolin-4-ylsulfanylpentanoic acid
CID 83038001
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355216
(2S)-N-carbamoyl-3-methyl-2-(2-methylquinazolin-4-yl)sulfanylbutanamide
CID 7144979
2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide
CID 63581693
9H-carbazole;carbonic acid
CID 67577328
4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364145
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid
CID 105355359
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid (CID 167970693) is 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid is CC(C)C(Sc1ncnc2[nH]c3ccccc3c12)C(=O)O.
What is the InChIKey of 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid?
The InChIKey is AFRQAOXSDHYUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-8(2)12(15(19)20)21-14-11-9-5-3-4-6-10(9)18-13(11)16-7-17-14/h3-8,12H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid?
3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(9H-pyrimido[4,5-b]indol-4-ylsulfanyl)butanoic acid is sourced from PubChem (CID 167970693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).