2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid

C16H13Cl2NO3S — CID 28859027

IUPAC2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H13Cl2NO3S/c1-2-11-8-12(16(21)22)15(23-11)19-14(20)6-4-9-3-5-10(17)7-13(9)18/h3-8H,2H2,1H3,(H,19,20)(H,21,22)/b6-4+
InChIKeyFTGJBYJWHDUGJD-GQCTYLIASA-N
MW370.26 g/mol
LogP4.97
Rot. Bonds5

About 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid

2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid (PubChem CID 28859027) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid
PubChem CID28859027
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H13Cl2NO3S/c1-2-11-8-12(16(21)22)15(23-11)19-14(20)6-4-9-3-5-10(17)7-13(9)18/h3-8H,2H2,1H3,(H,19,20)(H,21,22)/b6-4+
InChIKeyFTGJBYJWHDUGJD-GQCTYLIASA-N
XLogP4.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.97
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-[(2,4-dichlorobenzoyl)amino]-5-ethylthiophene-3-carboxylic acid
CID 63616464
2-[(5-chloro-2-hydroxybenzoyl)amino]-5-ethylthiophene-3-carboxylic acid
CID 63616192
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid
CID 1319731
(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
(E)-3-(2,4-dichlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 6115822
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-ethylthiophene-3-carboxylic acid
CID 106500285
2-[[2-(4-chlorophenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28858939
3-(2,4-dichlorophenyl)-N-pyridin-1-ium-4-ylprop-2-enamide
CID 4745023
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid (CID 28859027) is 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid?
The InChIKey is FTGJBYJWHDUGJD-GQCTYLIASA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c1-2-11-8-12(16(21)22)15(23-11)19-14(20)6-4-9-3-5-10(17)7-13(9)18/h3-8H,2H2,1H3,(H,19,20)(H,21,22)/b6-4+.
What are the key properties of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid?
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid has a molecular weight of 370.26 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 28859027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).