3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid

C14H9Cl2NO3S — CID 107046550

IUPAC3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)s1)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C14H9Cl2NO3S/c15-10-3-1-2-9(14(19)20)13(10)17-12(18)7-5-8-4-6-11(16)21-8/h1-7H,(H,17,18)(H,19,20)/b7-5+
InChIKeyGHTCRLAHHNROTK-FNORWQNLSA-N
MW342.20 g/mol
LogP4.41
Rot. Bonds4

About 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid

3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 107046550) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID107046550
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)s1)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C14H9Cl2NO3S/c15-10-3-1-2-9(14(19)20)13(10)17-12(18)7-5-8-4-6-11(16)21-8/h1-7H,(H,17,18)(H,19,20)/b7-5+
InChIKeyGHTCRLAHHNROTK-FNORWQNLSA-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

3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046983
3-chloro-2-(prop-2-enoylamino)benzoic acid
CID 107047054
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037425
(E)-3-(5-chlorothiophen-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 24610674
3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide
CID 79194152
(E)-3-(5-bromothiophen-2-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 55672612
(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110069
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
(E)-3-(5-chlorothiophen-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 24608443
(E)-N-(2-bromoprop-2-enyl)-3-(5-chlorothiophen-2-yl)prop-2-enamide
CID 115594447

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid (CID 107046550) is 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(Cl)s1)Nc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is GHTCRLAHHNROTK-FNORWQNLSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c15-10-3-1-2-9(14(19)20)13(10)17-12(18)7-5-8-4-6-11(16)21-8/h1-7H,(H,17,18)(H,19,20)/b7-5+.
What are the key properties of 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic 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 3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 107046550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).