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

C14H9Cl2NO3S — CID 43171494

IUPAC2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1sccc1C(=O)O
InChIInChI=1S/C14H9Cl2NO3S/c15-10-3-1-8(7-11(10)16)2-4-12(18)17-13-9(14(19)20)5-6-21-13/h1-7H,(H,17,18)(H,19,20)/b4-2+
InChIKeyVBECXYNTYXHEGB-DUXPYHPUSA-N
MW342.20 g/mol
LogP4.41
Rot. Bonds4

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

2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 43171494) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID43171494
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1sccc1C(=O)O
InChIInChI=1S/C14H9Cl2NO3S/c15-10-3-1-8(7-11(10)16)2-4-12(18)17-13-9(14(19)20)5-6-21-13/h1-7H,(H,17,18)(H,19,20)/b4-2+
InChIKeyVBECXYNTYXHEGB-DUXPYHPUSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.41
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-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171476
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357417
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357472
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357284
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
(E)-3-(3,4-dichlorophenyl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 16577559
(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766372
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
3-(3,4-dichlorophenyl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2932282
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357230
3-(3,4-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 896647

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 43171494) is 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is VBECXYNTYXHEGB-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c15-10-3-1-8(7-11(10)16)2-4-12(18)17-13-9(14(19)20)5-6-21-13/h1-7H,(H,17,18)(H,19,20)/b4-2+.
What are the key properties of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 342.20 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 43171494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).