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

C16H15NO3S — CID 43172074

IUPAC5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)/C=C/c2sccc2C)c(C(=O)O)c1
InChIInChI=1S/C16H15NO3S/c1-10-3-4-13(12(9-10)16(19)20)17-15(18)6-5-14-11(2)7-8-21-14/h3-9H,1-2H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyWKBCXLOLJZMCJR-AATRIKPKSA-N
MW301.37 g/mol
LogP3.72
Rot. Bonds4

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

5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 43172074) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID43172074
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)/C=C/c2sccc2C)c(C(=O)O)c1
InChIInChI=1S/C16H15NO3S/c1-10-3-4-13(12(9-10)16(19)20)17-15(18)6-5-14-11(2)7-8-21-14/h3-9H,1-2H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyWKBCXLOLJZMCJR-AATRIKPKSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.72
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

methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 31511788
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046983
methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003478
(E)-N-(3-fluoro-4-methylphenyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9216038
5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722706
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
(E)-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 969096
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (CID 43172074) is 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is Cc1ccc(NC(=O)/C=C/c2sccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is WKBCXLOLJZMCJR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-3-4-13(12(9-10)16(19)20)17-15(18)6-5-14-11(2)7-8-21-14/h3-9H,1-2H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43172074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).