5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid

C15H12ClNO3S — CID 43356654

IUPAC5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)/C=C/c2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c1-9-8-13(21-14(9)15(19)20)17-12(18)7-6-10-4-2-3-5-11(10)16/h2-8H,1H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyKMRWBPSSSAOARO-VOTSOKGWSA-N
MW321.79 g/mol
LogP4.06
Rot. Bonds4

About 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid

5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid (PubChem CID 43356654) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
PubChem CID43356654
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)/C=C/c2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c1-9-8-13(21-14(9)15(19)20)17-12(18)7-6-10-4-2-3-5-11(10)16/h2-8H,1H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyKMRWBPSSSAOARO-VOTSOKGWSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.06
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

5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356655
(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554
3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43356599
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methylphenyl]prop-2-enamide
CID 6234801
3-(2-chlorophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 966103
(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691402
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357417
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
5-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylthiophene-2-carboxylic acid
CID 43515062
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid (CID 43356654) is 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid is Cc1cc(NC(=O)/C=C/c2ccccc2Cl)sc1C(=O)O.
What is the InChIKey of 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
The InChIKey is KMRWBPSSSAOARO-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-9-8-13(21-14(9)15(19)20)17-12(18)7-6-10-4-2-3-5-11(10)16/h2-8H,1H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid has a molecular weight of 321.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 43356654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).