(Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid

C20H15NO3S — CID 6480675

IUPAC(Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2)s1)NC(=O)c1ccccc1
InChIInChI=1S/C20H15NO3S/c22-19(15-9-5-2-6-10-15)21-17(20(23)24)13-16-11-12-18(25-16)14-7-3-1-4-8-14/h1-13H,(H,21,22)(H,23,24)/b17-13-
InChIKeyKJOXYZTUBCHENZ-LGMDPLHJSA-N
MW349.41 g/mol
LogP4.27
Rot. Bonds5

About (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid

(Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid (PubChem CID 6480675) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
PubChem CID6480675
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name(Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2)s1)NC(=O)c1ccccc1
InChIInChI=1S/C20H15NO3S/c22-19(15-9-5-2-6-10-15)21-17(20(23)24)13-16-11-12-18(25-16)14-7-3-1-4-8-14/h1-13H,(H,21,22)(H,23,24)/b17-13-
InChIKeyKJOXYZTUBCHENZ-LGMDPLHJSA-N
XLogP4.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzoylamino-3-[5-(2-chloro-phenyl)-thiophen-2-yl]-acrylic acid
CID 6480676
(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid
CID 2091084
2-Benzoylamino-3-(5-o-tolyl-thiophen-2-yl)-acrylic acid
CID 6480678
2-Benzoylamino-3-[5-(2-fluoro-phenyl)-thiophen-2-yl]-acrylic acid
CID 6480680
2-Benzoylamino-3-[5-(2-hydroxymethyl-phenyl)-thiophen-2-yl]-acrylic acid
CID 6480692
Methyl 3-(1-benzothien-3-yl)-2-(benzoylamino)acrylate
CID 6014241
(Z)-3-[5-(2-chlorophenyl)-2-thienyl]-2-[(2-methylbenzoyl)amino]prop-2-enoic acid
CID 10386129
(Z)-3-[5-(2-chlorophenyl)-2-thienyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 10408531
(Z)-3-[5-(2-chlorophenyl)-2-thienyl]-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 11741545
7-oxo-6H,7H-thieno[2,3-c]pyridine-5-carboxylic acid
CID 12277670
4,5-diphenyl-6H-thieno[2,3-c]pyridin-7-one
CID 102197675
7-(4-Fluorophenyl)-5-methyl-4-oxothieno[3,2-c]pyridine-6-carboxylic acid
CID 10518523

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid (CID 6480675) is (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid is O=C(O)/C(=C/c1ccc(-c2ccccc2)s1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is KJOXYZTUBCHENZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H15NO3S/c22-19(15-9-5-2-6-10-15)21-17(20(23)24)13-16-11-12-18(25-16)14-7-3-1-4-8-14/h1-13H,(H,21,22)(H,23,24)/b17-13-.
What are the key properties of (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
(Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 349.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 6480675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).