4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid

C15H17N3O4S — CID 120531201

IUPAC4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)NC3(C(=O)O)CCSCC3)cc21
InChIInChI=1S/C15H17N3O4S/c1-18-11-8-9(2-3-10(11)16-14(18)22)12(19)17-15(13(20)21)4-6-23-7-5-15/h2-3,8H,4-7H2,1H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyNFIOASNEWRKBDQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.95
Rot. Bonds3

About 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid

4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid (PubChem CID 120531201) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid
PubChem CID120531201
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)NC3(C(=O)O)CCSCC3)cc21
InChIInChI=1S/C15H17N3O4S/c1-18-11-8-9(2-3-10(11)16-14(18)22)12(19)17-15(13(20)21)4-6-23-7-5-15/h2-3,8H,4-7H2,1H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyNFIOASNEWRKBDQ-UHFFFAOYSA-N
XLogP0.95
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120512737
3-methoxy-2-methyl-2-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]propanoic acid
CID 120531806
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140
4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid
CID 120531229
1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860
2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697124
4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531218
1-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539179
3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 138992320
3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516451
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 167863877
1-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530960

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid (CID 120531201) is 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid is Cn1c(=O)[nH]c2ccc(C(=O)NC3(C(=O)O)CCSCC3)cc21.
What is the InChIKey of 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid?
The InChIKey is NFIOASNEWRKBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-18-11-8-9(2-3-10(11)16-14(18)22)12(19)17-15(13(20)21)4-6-23-7-5-15/h2-3,8H,4-7H2,1H3,(H,16,22)(H,17,19)(H,20,21).
What are the key properties of 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid?
4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid has a molecular weight of 335.39 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).