3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

C15H12ClNO3S — CID 77033251

IUPAC3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCc2ccc(Cl)s2)c1
InChIInChI=1S/C15H12ClNO3S/c16-13-6-5-12(21-13)9-17-15(20)11-3-1-2-10(8-11)4-7-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyULVAFWQQKRNVIW-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.43
Rot. Bonds5

About 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 77033251) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID77033251
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCc2ccc(Cl)s2)c1
InChIInChI=1S/C15H12ClNO3S/c16-13-6-5-12(21-13)9-17-15(20)11-3-1-2-10(8-11)4-7-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyULVAFWQQKRNVIW-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.43
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-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 106383266
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907244
3,5-dibromo-N-[(5-chlorothiophen-2-yl)methyl]benzamide
CID 114023582
N-[(5-chlorothiophen-2-yl)methyl]-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 32831449
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
N-[(5-chlorothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 113434669
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-hydroxybenzamide
CID 113228296
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930306
3-[(5-chlorothiophen-2-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 111778066
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxybenzamide
CID 114344423

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 77033251) is 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)NCc2ccc(Cl)s2)c1.
What is the InChIKey of 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is ULVAFWQQKRNVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-13-6-5-12(21-13)9-17-15(20)11-3-1-2-10(8-11)4-7-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 321.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77033251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).