N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C34H27N3O3S2 — CID 22193408

IUPACN-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N(c2ccccc2)c2ccccc2)cc1)/C(=C/c1ccsc1)NC(=O)c1ccccc1
InChIInChI=1S/C34H27N3O3S2/c38-32(37(28-12-6-2-7-13-28)29-14-8-3-9-15-29)24-42-30-18-16-27(17-19-30)35-34(40)31(22-25-20-21-41-23-25)36-33(39)26-10-4-1-5-11-26/h1-23H,24H2,(H,35,40)(H,36,39)/b31-22-
InChIKeyZDIJIKZTJQBIAO-VAMRJTSQSA-N
MW589.74 g/mol
LogP7.61
Rot. Bonds10

About N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22193408) has the molecular formula C34H27N3O3S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID22193408
Molecular FormulaC34H27N3O3S2
Molecular Weight589.74 g/mol
Exact Mass589.15
IUPAC NameN-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N(c2ccccc2)c2ccccc2)cc1)/C(=C/c1ccsc1)NC(=O)c1ccccc1
InChIInChI=1S/C34H27N3O3S2/c38-32(37(28-12-6-2-7-13-28)29-14-8-3-9-15-29)24-42-30-18-16-27(17-19-30)35-34(40)31(22-25-20-21-41-23-25)36-33(39)26-10-4-1-5-11-26/h1-23H,24H2,(H,35,40)(H,36,39)/b31-22-
InChIKeyZDIJIKZTJQBIAO-VAMRJTSQSA-N
XLogP7.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
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N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193268
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19714845
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188714
N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312054
N-[(Z)-3-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22192617
N-[(Z)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22192602
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188914
methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741
N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300365

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22193408) is N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)N(c2ccccc2)c2ccccc2)cc1)/C(=C/c1ccsc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is ZDIJIKZTJQBIAO-VAMRJTSQSA-N. The full InChI is InChI=1S/C34H27N3O3S2/c38-32(37(28-12-6-2-7-13-28)29-14-8-3-9-15-29)24-42-30-18-16-27(17-19-30)35-34(40)31(22-25-20-21-41-23-25)36-33(39)26-10-4-1-5-11-26/h1-23H,24H2,(H,35,40)(H,36,39)/b31-22-.
What are the key properties of N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 589.74 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).