N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide

C24H22N2O3S — CID 4687840

IUPACN-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCC(=O)c1cccc(NC(=O)C(=Cc2cccs2)NC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H22N2O3S/c1-15-9-10-19(12-16(15)2)23(28)26-22(14-21-8-5-11-30-21)24(29)25-20-7-4-6-18(13-20)17(3)27/h4-14H,1-3H3,(H,25,29)(H,26,28)
InChIKeyJWUQVTQUDISKLY-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.98
Rot. Bonds6

About N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide

N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide (PubChem CID 4687840) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
PubChem CID4687840
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC NameN-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCC(=O)c1cccc(NC(=O)C(=Cc2cccs2)NC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H22N2O3S/c1-15-9-10-19(12-16(15)2)23(28)26-22(14-21-8-5-11-30-21)24(29)25-20-7-4-6-18(13-20)17(3)27/h4-14H,1-3H3,(H,25,29)(H,26,28)
InChIKeyJWUQVTQUDISKLY-UHFFFAOYSA-N
XLogP4.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262889
N-[(E)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5347264
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 997452
N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312927
N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312889
3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312852
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 5112379
N-[(E)-3-(4-methylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-3-carboxamide
CID 5290964
N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100737104
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 6618306

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide (CID 4687840) is N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide is CC(=O)c1cccc(NC(=O)C(=Cc2cccs2)NC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
The InChIKey is JWUQVTQUDISKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-15-9-10-19(12-16(15)2)23(28)26-22(14-21-8-5-11-30-21)24(29)25-20-7-4-6-18(13-20)17(3)27/h4-14H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide has a molecular weight of 418.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 4687840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).