2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid

C17H16N4O4S — CID 154427814

IUPAC2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)s1)C(=O)O
InChIInChI=1S/C17H16N4O4S/c1-9(17(24)25)19-16(23)13-7-6-12(26-13)15(22)18-8-14-20-10-4-2-3-5-11(10)21-14/h2-7,9H,8H2,1H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)
InChIKeyBNULNYCMZVPRPM-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.76
Rot. Bonds6

About 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid

2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 154427814) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID154427814
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)s1)C(=O)O
InChIInChI=1S/C17H16N4O4S/c1-9(17(24)25)19-16(23)13-7-6-12(26-13)15(22)18-8-14-20-10-4-2-3-5-11(10)21-14/h2-7,9H,8H2,1H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)
InChIKeyBNULNYCMZVPRPM-UHFFFAOYSA-N
XLogP1.76
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-5-ethylthiophene-2-carboxamide
CID 51205056
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
CID 751095
2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide
CID 112684952
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18105109
(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
CID 71627908
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
N-(1H-benzimidazol-2-ylmethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 78991690

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid (CID 154427814) is 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid is CC(NC(=O)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)s1)C(=O)O.
What is the InChIKey of 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is BNULNYCMZVPRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9(17(24)25)19-16(23)13-7-6-12(26-13)15(22)18-8-14-20-10-4-2-3-5-11(10)21-14/h2-7,9H,8H2,1H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25).
What are the key properties of 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid?
2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 372.41 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-benzimidazol-2-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 154427814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).