(2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

C18H13ClFNO3S — CID 53242268

IUPAC(2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClFNO3S/c19-15-12-7-6-11(20)9-14(12)25-16(15)17(22)21-13(18(23)24)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyIAASQMCXDRISAV-CYBMUJFWSA-N
MW377.82 g/mol
LogP4.12
Rot. Bonds5

About (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 53242268) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID53242268
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC Name(2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClFNO3S/c19-15-12-7-6-11(20)9-14(12)25-16(15)17(22)21-13(18(23)24)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyIAASQMCXDRISAV-CYBMUJFWSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (CID 53242268) is (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is IAASQMCXDRISAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/c19-15-12-7-6-11(20)9-14(12)25-16(15)17(22)21-13(18(23)24)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 377.82 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 53242268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).