1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid

C18H19N3O3S — CID 42817358

IUPAC1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid
SMILESCCC(C)n1c(CNC(=O)c2cccs2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H19N3O3S/c1-3-11(2)21-14-7-6-12(18(23)24)9-13(14)20-16(21)10-19-17(22)15-5-4-8-25-15/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyWPBNMIOYTIWONK-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.70
Rot. Bonds6

About 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid

1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid (PubChem CID 42817358) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid
PubChem CID42817358
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid
SMILESCCC(C)n1c(CNC(=O)c2cccs2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H19N3O3S/c1-3-11(2)21-14-7-6-12(18(23)24)9-13(14)20-16(21)10-19-17(22)15-5-4-8-25-15/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyWPBNMIOYTIWONK-UHFFFAOYSA-N
XLogP3.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
2-methyl-3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82773786
1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 83187971
2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854
1-propan-2-yl-2-propylbenzimidazole-5-carboxylic acid
CID 43322841
N-[(1-phenacylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 16973875
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
N-[2-[1-(1-phenylethyl)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975581
N-(1-hydroxy-3-methylpentan-2-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123616405
2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid
CID 126515150
N-[2-[1-methyl-5-(2-methylpropanoylamino)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 50751833

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid (CID 42817358) is 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid is CCC(C)n1c(CNC(=O)c2cccs2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is WPBNMIOYTIWONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-11(2)21-14-7-6-12(18(23)24)9-13(14)20-16(21)10-19-17(22)15-5-4-8-25-15/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid?
1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 357.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 42817358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).