3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid

C19H16N2O3S — CID 56683631

IUPAC3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)n(Cc2csc3ccccc23)c2ccccc21
InChIInChI=1S/C19H16N2O3S/c22-18(23)9-10-20-15-6-2-3-7-16(15)21(19(20)24)11-13-12-25-17-8-4-1-5-14(13)17/h1-8,12H,9-11H2,(H,22,23)
InChIKeyYTPYKGNAYKDPHG-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.54
Rot. Bonds5

About 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid

3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 56683631) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID56683631
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)n(Cc2csc3ccccc23)c2ccccc21
InChIInChI=1S/C19H16N2O3S/c22-18(23)9-10-20-15-6-2-3-7-16(15)21(19(20)24)11-13-12-25-17-8-4-1-5-14(13)17/h1-8,12H,9-11H2,(H,22,23)
InChIKeyYTPYKGNAYKDPHG-UHFFFAOYSA-N
XLogP3.54
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid (CID 56683631) is 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(=O)n(Cc2csc3ccccc23)c2ccccc21.
What is the InChIKey of 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is YTPYKGNAYKDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c22-18(23)9-10-20-15-6-2-3-7-16(15)21(19(20)24)11-13-12-25-17-8-4-1-5-14(13)17/h1-8,12H,9-11H2,(H,22,23).
What are the key properties of 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 352.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 56683631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).