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

C15H12ClNO3S — CID 103400239

IUPAC(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1csc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c1Cl
InChIInChI=1S/C15H12ClNO3S/c1-9-8-21-14(13(9)16)15(20)17-11-4-2-3-10(7-11)5-6-12(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyPAFGISGPVHEEEL-AATRIKPKSA-N
MW321.79 g/mol
LogP4.06
Rot. Bonds4

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

(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 103400239) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID103400239
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1csc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c1Cl
InChIInChI=1S/C15H12ClNO3S/c1-9-8-21-14(13(9)16)15(20)17-11-4-2-3-10(7-11)5-6-12(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyPAFGISGPVHEEEL-AATRIKPKSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.06
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-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103406036
5-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbenzoic acid
CID 103400124
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339104
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907591
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
3-chloro-N-(4-iodophenyl)-4-methylthiophene-2-carboxamide
CID 103401913
(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
CID 91682932
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid (CID 103400239) is (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1csc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c1Cl.
What is the InChIKey of (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is PAFGISGPVHEEEL-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-9-8-21-14(13(9)16)15(20)17-11-4-2-3-10(7-11)5-6-12(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 321.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103400239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).