(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

C20H18N2O3S — CID 59497444

IUPAC(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n([C@@H](C)C(=O)O)c4ccccc43)c12
InChIInChI=1S/C20H18N2O3S/c1-12-6-5-9-17-18(12)14(11-26-17)10-21-15-7-3-4-8-16(15)22(20(21)25)13(2)19(23)24/h3-9,11,13H,10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyDWOMHYMBVCJJAB-ZDUSSCGKSA-N
MW366.44 g/mol
LogP4.02
Rot. Bonds4

About (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 59497444) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID59497444
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n([C@@H](C)C(=O)O)c4ccccc43)c12
InChIInChI=1S/C20H18N2O3S/c1-12-6-5-9-17-18(12)14(11-26-17)10-21-15-7-3-4-8-16(15)22(20(21)25)13(2)19(23)24/h3-9,11,13H,10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyDWOMHYMBVCJJAB-ZDUSSCGKSA-N
XLogP4.02
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 59497444) is (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is Cc1cccc2scc(Cn3c(=O)n([C@@H](C)C(=O)O)c4ccccc43)c12.
What is the InChIKey of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is DWOMHYMBVCJJAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-6-5-9-17-18(12)14(11-26-17)10-21-15-7-3-4-8-16(15)22(20(21)25)13(2)19(23)24/h3-9,11,13H,10H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 366.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 59497444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).