(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

C26H22N2O3S — CID 25125552

IUPAC(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n([C@H](CC(=O)O)c4ccccc4)c4ccccc43)c12
InChIInChI=1S/C26H22N2O3S/c1-17-8-7-13-23-25(17)19(16-32-23)15-27-20-11-5-6-12-21(20)28(26(27)31)22(14-24(29)30)18-9-3-2-4-10-18/h2-13,16,22H,14-15H2,1H3,(H,29,30)/t22-/m1/s1
InChIKeyWSKOXVWUJCJKAP-JOCHJYFZSA-N
MW442.54 g/mol
LogP5.44
Rot. Bonds6

About (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 25125552) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID25125552
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n([C@H](CC(=O)O)c4ccccc4)c4ccccc43)c12
InChIInChI=1S/C26H22N2O3S/c1-17-8-7-13-23-25(17)19(16-32-23)15-27-20-11-5-6-12-21(20)28(26(27)31)22(14-24(29)30)18-9-3-2-4-10-18/h2-13,16,22H,14-15H2,1H3,(H,29,30)/t22-/m1/s1
InChIKeyWSKOXVWUJCJKAP-JOCHJYFZSA-N
XLogP5.44
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (CID 25125552) is (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is Cc1cccc2scc(Cn3c(=O)n([C@H](CC(=O)O)c4ccccc4)c4ccccc43)c12.
What is the InChIKey of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is WSKOXVWUJCJKAP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-17-8-7-13-23-25(17)19(16-32-23)15-27-20-11-5-6-12-21(20)28(26(27)31)22(14-24(29)30)18-9-3-2-4-10-18/h2-13,16,22H,14-15H2,1H3,(H,29,30)/t22-/m1/s1.
What are the key properties of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 442.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 25125552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).