3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate

C15H14N2O2S — CID 589381

IUPAC3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate
SMILESO=C(OCCCc1nc2ccccc2[nH]1)c1cccs1
InChIInChI=1S/C15H14N2O2S/c18-15(13-7-4-10-20-13)19-9-3-8-14-16-11-5-1-2-6-12(11)17-14/h1-2,4-7,10H,3,8-9H2,(H,16,17)
InChIKeyKMNOVNXHMNIOCX-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.41
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate

3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate (PubChem CID 589381) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate
PubChem CID589381
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate
SMILESO=C(OCCCc1nc2ccccc2[nH]1)c1cccs1
InChIInChI=1S/C15H14N2O2S/c18-15(13-7-4-10-20-13)19-9-3-8-14-16-11-5-1-2-6-12(11)17-14/h1-2,4-7,10H,3,8-9H2,(H,16,17)
InChIKeyKMNOVNXHMNIOCX-UHFFFAOYSA-N
XLogP3.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate?
The IUPAC name of 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate (CID 589381) is 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate is O=C(OCCCc1nc2ccccc2[nH]1)c1cccs1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate?
The InChIKey is KMNOVNXHMNIOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-15(13-7-4-10-20-13)19-9-3-8-14-16-11-5-1-2-6-12(11)17-14/h1-2,4-7,10H,3,8-9H2,(H,16,17).
What are the key properties of 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate?
3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate has a molecular weight of 286.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate is sourced from PubChem (CID 589381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).