(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid

C21H16ClNO3S — CID 10408531

IUPAC(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)cc1
InChIInChI=1S/C21H16ClNO3S/c1-13-6-8-14(9-7-13)20(24)23-18(21(25)26)12-15-10-11-19(27-15)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,23,24)(H,25,26)/b18-12-
InChIKeyUCUXDHFAUWUVFF-PDGQHHTCSA-N
MW397.88 g/mol
LogP5.23
Rot. Bonds5

About (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid

(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid (PubChem CID 10408531) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
PubChem CID10408531
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)cc1
InChIInChI=1S/C21H16ClNO3S/c1-13-6-8-14(9-7-13)20(24)23-18(21(25)26)12-15-10-11-19(27-15)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,23,24)(H,25,26)/b18-12-
InChIKeyUCUXDHFAUWUVFF-PDGQHHTCSA-N
XLogP5.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid (CID 10408531) is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid is Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)cc1.
What is the InChIKey of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The InChIKey is UCUXDHFAUWUVFF-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c1-13-6-8-14(9-7-13)20(24)23-18(21(25)26)12-15-10-11-19(27-15)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,23,24)(H,25,26)/b18-12-.
What are the key properties of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid has a molecular weight of 397.88 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 10408531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).