3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid

C15H13NO3S — CID 76907780

IUPAC3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)c1cccs1
InChIInChI=1S/C15H13NO3S/c1-10-9-11(5-7-14(17)18)4-6-12(10)16-15(19)13-3-2-8-20-13/h2-9H,1H3,(H,16,19)(H,17,18)
InChIKeyMAMDZZUITOXLRA-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.41
Rot. Bonds4

About 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid

3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76907780) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID76907780
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)c1cccs1
InChIInChI=1S/C15H13NO3S/c1-10-9-11(5-7-14(17)18)4-6-12(10)16-15(19)13-3-2-8-20-13/h2-9H,1H3,(H,16,19)(H,17,18)
InChIKeyMAMDZZUITOXLRA-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.41
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

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
3-methyl-4-(thiophene-2-carbonylamino)benzoate
CID 6978677
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
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76907657
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
N-[4-(furan-2-yl)-2-methylphenyl]thiophene-2-carboxamide
CID 168526286
N-(2,5-dimethylphenyl)thiophene-2-carboxamide;ethane
CID 143815290
N-[4-methyl-3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 838783
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid (CID 76907780) is 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)c1cccs1.
What is the InChIKey of 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is MAMDZZUITOXLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-9-11(5-7-14(17)18)4-6-12(10)16-15(19)13-3-2-8-20-13/h2-9H,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid?
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.41, 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-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).