2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

C15H12ClNO3S — CID 43171476

IUPAC2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2sccc2C(=O)O)cc1Cl
InChIInChI=1S/C15H12ClNO3S/c1-9-2-3-10(8-12(9)16)4-5-13(18)17-14-11(15(19)20)6-7-21-14/h2-8H,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyPCBVOFCIJFRKPZ-SNAWJCMRSA-N
MW321.79 g/mol
LogP4.06
Rot. Bonds4

About 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 43171476) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID43171476
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2sccc2C(=O)O)cc1Cl
InChIInChI=1S/C15H12ClNO3S/c1-9-2-3-10(8-12(9)16)4-5-13(18)17-14-11(15(19)20)6-7-21-14/h2-8H,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyPCBVOFCIJFRKPZ-SNAWJCMRSA-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

2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171494
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357417
2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 43515064
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357472
2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
CID 43357356
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357284
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 26375311
3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 74615544
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 43171476) is 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is Cc1ccc(/C=C/C(=O)Nc2sccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is PCBVOFCIJFRKPZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-9-2-3-10(8-12(9)16)4-5-13(18)17-14-11(15(19)20)6-7-21-14/h2-8H,1H3,(H,17,18)(H,19,20)/b5-4+.
What are the key properties of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-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 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 43171476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).