(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid

C21H17NO3S — CID 22148183

IUPAC(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)O)s1
InChIInChI=1S/C21H17NO3S/c1-14-7-5-6-10-17(14)19-12-11-16(26-19)13-18(21(24)25)22-20(23)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,23)(H,24,25)/b18-13+
InChIKeySURFGTOSEHYTDW-QGOAFFKASA-N
MW363.44 g/mol
LogP4.58
Rot. Bonds5

About (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid

(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 22148183) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID22148183
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)O)s1
InChIInChI=1S/C21H17NO3S/c1-14-7-5-6-10-17(14)19-12-11-16(26-19)13-18(21(24)25)22-20(23)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,23)(H,24,25)/b18-13+
InChIKeySURFGTOSEHYTDW-QGOAFFKASA-N
XLogP4.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.58
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

(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
CID 58631970
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148550
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
CID 58631892
(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148254
(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 6209940
N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide
CID 76843390
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
CID 22148312
methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 22148097
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060
methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 58586038
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid (CID 22148183) is (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid is Cc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)O)s1.
What is the InChIKey of (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is SURFGTOSEHYTDW-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17NO3S/c1-14-7-5-6-10-17(14)19-12-11-16(26-19)13-18(21(24)25)22-20(23)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,23)(H,24,25)/b18-13+.
What are the key properties of (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 363.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22148183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).