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

C16H15NO3S — CID 43242118

IUPAC2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccsc1/C=C/C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-11-9-10-21-14(11)7-8-15(18)17(2)13-6-4-3-5-12(13)16(19)20/h3-10H,1-2H3,(H,19,20)/b8-7+
InChIKeyQGGAQMSGJOBFDU-BQYQJAHWSA-N
MW301.37 g/mol
LogP3.43
Rot. Bonds4

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

2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 43242118) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID43242118
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccsc1/C=C/C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-11-9-10-21-14(11)7-8-15(18)17(2)13-6-4-3-5-12(13)16(19)20/h3-10H,1-2H3,(H,19,20)/b8-7+
InChIKeyQGGAQMSGJOBFDU-BQYQJAHWSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60635971
N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 61233787
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046983
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
2-methyl-N'-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]benzohydrazide
CID 9220828
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid
CID 139632964
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (CID 43242118) is 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is Cc1ccsc1/C=C/C(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is QGGAQMSGJOBFDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-9-10-21-14(11)7-8-15(18)17(2)13-6-4-3-5-12(13)16(19)20/h3-10H,1-2H3,(H,19,20)/b8-7+.
What are the key properties of 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43242118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).