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

C15H12ClNO3S — CID 107046983

IUPAC3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccsc1/C=C/C(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c1-9-7-8-21-12(9)5-6-13(18)17-14-10(15(19)20)3-2-4-11(14)16/h2-8H,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyCBBCPWFTGOINTO-AATRIKPKSA-N
MW321.79 g/mol
LogP4.06
Rot. Bonds4

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

3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 107046983) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID107046983
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccsc1/C=C/C(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c1-9-7-8-21-12(9)5-6-13(18)17-14-10(15(19)20)3-2-4-11(14)16/h2-8H,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyCBBCPWFTGOINTO-AATRIKPKSA-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

3-chloro-2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 107046881
3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046550
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43172074
methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 31511788
3-chloro-2-(prop-2-enoylamino)benzoic acid
CID 107047054
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
2-methyl-N'-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]benzohydrazide
CID 9220828
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226
2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43242118
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (CID 107046983) is 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is Cc1ccsc1/C=C/C(=O)Nc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is CBBCPWFTGOINTO-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-9-7-8-21-12(9)5-6-13(18)17-14-10(15(19)20)3-2-4-11(14)16/h2-8H,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic 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 3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 107046983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).