N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C37H33N3O3S — CID 19311174

IUPACN-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cccc4ccccc34)c2)cc1
InChIInChI=1S/C37H33N3O3S/c1-25(2)27-20-18-26(19-21-27)22-34(40-36(42)29-11-4-3-5-12-29)37(43)38-30-14-9-15-31(23-30)44-24-35(41)39-33-17-8-13-28-10-6-7-16-32(28)33/h3-23,25H,24H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b34-22+
InChIKeySOENLMLIXCNUNS-PPOKSSTKSA-N
MW599.76 g/mol
LogP8.10
Rot. Bonds10

About N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311174) has the molecular formula C37H33N3O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19311174
Molecular FormulaC37H33N3O3S
Molecular Weight599.76 g/mol
Exact Mass599.22
IUPAC NameN-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cccc4ccccc34)c2)cc1
InChIInChI=1S/C37H33N3O3S/c1-25(2)27-20-18-26(19-21-27)22-34(40-36(42)29-11-4-3-5-12-29)37(43)38-30-14-9-15-31(23-30)44-24-35(41)39-33-17-8-13-28-10-6-7-16-32(28)33/h3-23,25H,24H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b34-22+
InChIKeySOENLMLIXCNUNS-PPOKSSTKSA-N
XLogP8.10
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311189
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19311203
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19300676
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311162
N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308553
N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308859
N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306278
N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19313694
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311174) is N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cccc4ccccc34)c2)cc1.
What is the InChIKey of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is SOENLMLIXCNUNS-PPOKSSTKSA-N. The full InChI is InChI=1S/C37H33N3O3S/c1-25(2)27-20-18-26(19-21-27)22-34(40-36(42)29-11-4-3-5-12-29)37(43)38-30-14-9-15-31(23-30)44-24-35(41)39-33-17-8-13-28-10-6-7-16-32(28)33/h3-23,25H,24H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b34-22+.
What are the key properties of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 599.76 g/mol, XLogP of 8.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).