methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate

C18H19N3O3S — CID 42937953

IUPACmethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCc1nc2ccccc2[nH]1)c1cccs1
InChIInChI=1S/C18H19N3O3S/c1-24-18(23)11-14(15-7-4-10-25-15)21-17(22)9-8-16-19-12-5-2-3-6-13(12)20-16/h2-7,10,14H,8-9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyVIEQWBHLYKPZLO-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.98
Rot. Bonds7

About methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 42937953) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID42937953
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namemethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCc1nc2ccccc2[nH]1)c1cccs1
InChIInChI=1S/C18H19N3O3S/c1-24-18(23)11-14(15-7-4-10-25-15)21-17(22)9-8-16-19-12-5-2-3-6-13(12)20-16/h2-7,10,14H,8-9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyVIEQWBHLYKPZLO-UHFFFAOYSA-N
XLogP2.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
CID 95065188
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
methyl 3-[3-(2,3-dimethoxyphenyl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 47019238
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 30829913
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 17417855

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate (CID 42937953) is methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)CCc1nc2ccccc2[nH]1)c1cccs1.
What is the InChIKey of methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is VIEQWBHLYKPZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-24-18(23)11-14(15-7-4-10-25-15)21-17(22)9-8-16-19-12-5-2-3-6-13(12)20-16/h2-7,10,14H,8-9,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 357.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 42937953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).