N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H30N4O3S — CID 19320588

IUPACN-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C39H30N4O3S/c44-37(29-14-5-2-6-15-29)43-35(25-30-17-9-16-27-11-7-8-20-34(27)30)38(45)42-32-18-10-19-33(26-32)47-36(28-12-3-1-4-13-28)39(46)41-31-21-23-40-24-22-31/h1-26,36H,(H,42,45)(H,43,44)(H,40,41,46)/b35-25+
InChIKeyNYCFVARSAFUFTC-KVQDIILNSA-N
MW634.76 g/mol
LogP8.12
Rot. Bonds10

About N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19320588) has the molecular formula C39H30N4O3S and a molecular weight of 634.76 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19320588
Molecular FormulaC39H30N4O3S
Molecular Weight634.76 g/mol
Exact Mass634.20
IUPAC NameN-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C39H30N4O3S/c44-37(29-14-5-2-6-15-29)43-35(25-30-17-9-16-27-11-7-8-20-34(27)30)38(45)42-32-18-10-19-33(26-32)47-36(28-12-3-1-4-13-28)39(46)41-31-21-23-40-24-22-31/h1-26,36H,(H,42,45)(H,43,44)(H,40,41,46)/b35-25+
InChIKeyNYCFVARSAFUFTC-KVQDIILNSA-N
XLogP8.12
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]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-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311596
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311632
N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19311594
N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311592
5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 19311638
N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19320876
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311584
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320372
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319940
5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 22188501
5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 22188488
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714740

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19320588) is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is NYCFVARSAFUFTC-KVQDIILNSA-N. The full InChI is InChI=1S/C39H30N4O3S/c44-37(29-14-5-2-6-15-29)43-35(25-30-17-9-16-27-11-7-8-20-34(27)30)38(45)42-32-18-10-19-33(26-32)47-36(28-12-3-1-4-13-28)39(46)41-31-21-23-40-24-22-31/h1-26,36H,(H,42,45)(H,43,44)(H,40,41,46)/b35-25+.
What are the key properties of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 634.76 g/mol, XLogP of 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).