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

C39H30N4O3S — CID 19714740

IUPACN-[(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
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccn2)c2ccccc2)cc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C39H30N4O3S/c44-37(29-15-5-2-6-16-29)42-34(26-30-18-11-17-27-12-7-8-19-33(27)30)38(45)41-31-21-23-32(24-22-31)47-36(28-13-3-1-4-14-28)39(46)43-35-20-9-10-25-40-35/h1-26,36H,(H,41,45)(H,42,44)(H,40,43,46)/b34-26-
InChIKeyCQQFLGQKUZSDHV-CLIDGEQKSA-N
MW634.76 g/mol
LogP8.12
Rot. Bonds10

About 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

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 (PubChem CID 19714740) has the molecular formula C39H30N4O3S and a molecular weight of 634.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID19714740
Molecular FormulaC39H30N4O3S
Molecular Weight634.76 g/mol
Exact Mass634.20
IUPAC NameN-[(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
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccn2)c2ccccc2)cc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C39H30N4O3S/c44-37(29-15-5-2-6-16-29)42-34(26-30-18-11-17-27-12-7-8-19-33(27)30)38(45)41-31-21-23-32(24-22-31)47-36(28-13-3-1-4-14-28)39(46)43-35-20-9-10-25-40-35/h1-26,36H,(H,41,45)(H,42,44)(H,40,43,46)/b34-26-
InChIKeyCQQFLGQKUZSDHV-CLIDGEQKSA-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'}

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Related Compounds

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713942
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22188495
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715253
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
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)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188472
N-[(Z)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22192529
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320569
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-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713784
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(SC(C(=O)Nc2ccccn2)c2ccccc2)cc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CQQFLGQKUZSDHV-CLIDGEQKSA-N. The full InChI is InChI=1S/C39H30N4O3S/c44-37(29-15-5-2-6-16-29)42-34(26-30-18-11-17-27-12-7-8-19-33(27)30)38(45)41-31-21-23-32(24-22-31)47-36(28-13-3-1-4-14-28)39(46)43-35-20-9-10-25-40-35/h1-26,36H,(H,41,45)(H,42,44)(H,40,43,46)/b34-26-.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 19714740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).