3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid

C16H15NO3S — CID 79807899

IUPAC3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)c1cscc1C
InChIInChI=1S/C16H15NO3S/c1-10-7-12(4-6-15(18)19)3-5-14(10)17-16(20)13-9-21-8-11(13)2/h3-9H,1-2H3,(H,17,20)(H,18,19)
InChIKeyYAIGPQBVDBZFOC-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.72
Rot. Bonds4

About 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid

3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 79807899) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID79807899
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)c1cscc1C
InChIInChI=1S/C16H15NO3S/c1-10-7-12(4-6-15(18)19)3-5-14(10)17-16(20)13-9-21-8-11(13)2/h3-9H,1-2H3,(H,17,20)(H,18,19)
InChIKeyYAIGPQBVDBZFOC-UHFFFAOYSA-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

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 76907432
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
N-(2-fluoro-4-hydroxyphenyl)-4-methylthiophene-3-carboxamide
CID 79808290
(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid
CID 91688659
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 79807899) is 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)c1cscc1C.
What is the InChIKey of 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is YAIGPQBVDBZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-7-12(4-6-15(18)19)3-5-14(10)17-16(20)13-9-21-8-11(13)2/h3-9H,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid?
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic 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 3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79807899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).