(E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid

C20H17NO3S — CID 46884264

IUPAC(E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid
SMILESO=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C20H17NO3S/c22-19(18-13-15-10-4-5-12-17(15)25-18)21-16(20(23)24)11-6-9-14-7-2-1-3-8-14/h1-10,12-13,16H,11H2,(H,21,22)(H,23,24)/b9-6+/t16-/m1/s1
InChIKeyREUFOGSFHNTINT-YXMGTMDOSA-N
MW351.43 g/mol
LogP4.19
Rot. Bonds6

About (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid

(E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid (PubChem CID 46884264) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid
PubChem CID46884264
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid
SMILESO=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C20H17NO3S/c22-19(18-13-15-10-4-5-12-17(15)25-18)21-16(20(23)24)11-6-9-14-7-2-1-3-8-14/h1-10,12-13,16H,11H2,(H,21,22)(H,23,24)/b9-6+/t16-/m1/s1
InChIKeyREUFOGSFHNTINT-YXMGTMDOSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid?
The IUPAC name of (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid (CID 46884264) is (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid is O=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid?
The InChIKey is REUFOGSFHNTINT-YXMGTMDOSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-19(18-13-15-10-4-5-12-17(15)25-18)21-16(20(23)24)11-6-9-14-7-2-1-3-8-14/h1-10,12-13,16H,11H2,(H,21,22)(H,23,24)/b9-6+/t16-/m1/s1.
What are the key properties of (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid?
(E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-(1-benzothiophene-2-carbonylamino)-5-phenylpent-4-enoic acid is sourced from PubChem (CID 46884264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).