(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid

C20H17N3O3S — CID 118709962

IUPAC(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1ccc2nc(C[C@@H](NC(=O)c3cc4ccccc4s3)C(=O)O)[nH]c2c1
InChIInChI=1S/C20H17N3O3S/c1-11-6-7-13-14(8-11)22-18(21-13)10-15(20(25)26)23-19(24)17-9-12-4-2-3-5-16(12)27-17/h2-9,15H,10H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-/m1/s1
InChIKeyLBNGCASSTAVQIC-OAHLLOKOSA-N
MW379.44 g/mol
LogP3.51
Rot. Bonds5

About (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid

(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 118709962) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
PubChem CID118709962
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1ccc2nc(C[C@@H](NC(=O)c3cc4ccccc4s3)C(=O)O)[nH]c2c1
InChIInChI=1S/C20H17N3O3S/c1-11-6-7-13-14(8-11)22-18(21-13)10-15(20(25)26)23-19(24)17-9-12-4-2-3-5-16(12)27-17/h2-9,15H,10H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-/m1/s1
InChIKeyLBNGCASSTAVQIC-OAHLLOKOSA-N
XLogP3.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid (CID 118709962) is (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid is Cc1ccc2nc(C[C@@H](NC(=O)c3cc4ccccc4s3)C(=O)O)[nH]c2c1.
What is the InChIKey of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is LBNGCASSTAVQIC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-6-7-13-14(8-11)22-18(21-13)10-15(20(25)26)23-19(24)17-9-12-4-2-3-5-16(12)27-17/h2-9,15H,10H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid?
(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 379.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 118709962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).