(2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid

C19H14FN3O3S — CID 143212389

IUPAC(2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C19H14FN3O3S/c20-11-5-6-12-13(8-11)22-17(21-12)9-14(19(25)26)23-18(24)16-7-10-3-1-2-4-15(10)27-16/h1-8,14H,9H2,(H,21,22)(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyZFIXGUXXPXWZHV-AWEZNQCLSA-N
MW383.40 g/mol
LogP3.34
Rot. Bonds5

About (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid

(2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 143212389) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid
PubChem CID143212389
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name(2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C19H14FN3O3S/c20-11-5-6-12-13(8-11)22-17(21-12)9-14(19(25)26)23-18(24)16-7-10-3-1-2-4-15(10)27-16/h1-8,14H,9H2,(H,21,22)(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyZFIXGUXXPXWZHV-AWEZNQCLSA-N
XLogP3.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid (CID 143212389) is (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid is O=C(N[C@@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is ZFIXGUXXPXWZHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c20-11-5-6-12-13(8-11)22-17(21-12)9-14(19(25)26)23-18(24)16-7-10-3-1-2-4-15(10)27-16/h1-8,14H,9H2,(H,21,22)(H,23,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid?
(2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzothiophene-2-carbonylamino)-3-(6-fluoro-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 143212389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).