3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C25H26N2O2S — CID 133184749

IUPAC3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C25H26N2O2S/c1-18-8-6-11-21(16-18)24(28)27-23(17-22-12-7-15-30-22)25(29)26-19(2)13-14-20-9-4-3-5-10-20/h3-12,15-17,19H,13-14H2,1-2H3,(H,26,29)(H,27,28)/b23-17-
InChIKeyYDPBRNAKTFQHDP-QJOMJCCJSA-N
MW418.56 g/mol
LogP4.96
Rot. Bonds8

About 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133184749) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID133184749
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C25H26N2O2S/c1-18-8-6-11-21(16-18)24(28)27-23(17-22-12-7-15-30-22)25(29)26-19(2)13-14-20-9-4-3-5-10-20/h3-12,15-17,19H,13-14H2,1-2H3,(H,26,29)(H,27,28)/b23-17-
InChIKeyYDPBRNAKTFQHDP-QJOMJCCJSA-N
XLogP4.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.96
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

3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184677
3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133219201
3-methyl-N-[(Z)-3-[1-(4-methylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184847
N-[(Z)-3-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 133199542
N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100636467
3-methyl-N-[(Z)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133187368
N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100750099
N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 133163020
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100737498
N-[(Z)-3-[1-(3,4-dimethylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133185059
(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 42559145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133184749) is 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(C)CCc2ccccc2)c1.
What is the InChIKey of 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is YDPBRNAKTFQHDP-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-18-8-6-11-21(16-18)24(28)27-23(17-22-12-7-15-30-22)25(29)26-19(2)13-14-20-9-4-3-5-10-20/h3-12,15-17,19H,13-14H2,1-2H3,(H,26,29)(H,27,28)/b23-17-.
What are the key properties of 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 418.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133184749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).