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

C19H15N3O3S — CID 44517643

IUPAC(2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyOEMQUBXYMQNIGH-CQSZACIVSA-N
MW365.41 g/mol
LogP3.20
Rot. Bonds5

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

(2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid (PubChem CID 44517643) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid
PubChem CID44517643
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name(2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyOEMQUBXYMQNIGH-CQSZACIVSA-N
XLogP3.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid (CID 44517643) is (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid is O=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid?
The InChIKey is OEMQUBXYMQNIGH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid?
(2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid has a molecular weight of 365.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 44517643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).