3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid

C15H13NO3S — CID 77011726

IUPAC3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccsc2)cc1C=CC(=O)O
InChIInChI=1S/C15H13NO3S/c1-10-2-4-13(8-11(10)3-5-14(17)18)16-15(19)12-6-7-20-9-12/h2-9H,1H3,(H,16,19)(H,17,18)
InChIKeyOZZSIKATVHXMGC-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.41
Rot. Bonds4

About 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid

3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 77011726) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID77011726
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccsc2)cc1C=CC(=O)O
InChIInChI=1S/C15H13NO3S/c1-10-2-4-13(8-11(10)3-5-14(17)18)16-15(19)12-6-7-20-9-12/h2-9H,1H3,(H,16,19)(H,17,18)
InChIKeyOZZSIKATVHXMGC-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

N-(3-bromo-4-methylphenyl)thiophene-3-carboxamide
CID 55027767
3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77011731
(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 106689551
(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81459540
3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692282
N-(4-acetylphenyl)thiophene-3-carboxamide
CID 24703153
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022386
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
N-(4-carbamoyl-3-chlorophenyl)thiophene-3-carboxamide
CID 39170420
N-(5-amino-2-methylphenyl)thiophene-3-carboxamide
CID 16775511
N-(4-amino-3-chlorophenyl)thiophene-3-carboxamide
CID 82862106
[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid
CID 162728388

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid (CID 77011726) is 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid is Cc1ccc(NC(=O)c2ccsc2)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is OZZSIKATVHXMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-2-4-13(8-11(10)3-5-14(17)18)16-15(19)12-6-7-20-9-12/h2-9H,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid?
3-[2-methyl-5-(thiophene-3-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-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).