N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C35H29N3O3S — CID 19715532

IUPACN-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C35H29N3O3S/c1-24(33(39)37-31-18-10-16-26-13-8-9-17-30(26)31)42-29-21-19-28(20-22-29)36-35(41)32(23-25-11-4-2-5-12-25)38-34(40)27-14-6-3-7-15-27/h2-24H,1H3,(H,36,41)(H,37,39)(H,38,40)/b32-23-
InChIKeyWYXUDVSUXFZPCB-SJIPCVTESA-N
MW571.70 g/mol
LogP7.37
Rot. Bonds9

About N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19715532) has the molecular formula C35H29N3O3S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID19715532
Molecular FormulaC35H29N3O3S
Molecular Weight571.70 g/mol
Exact Mass571.19
IUPAC NameN-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C35H29N3O3S/c1-24(33(39)37-31-18-10-16-26-13-8-9-17-30(26)31)42-29-21-19-28(20-22-29)36-35(41)32(23-25-11-4-2-5-12-25)38-34(40)27-14-6-3-7-15-27/h2-24H,1H3,(H,36,41)(H,37,39)(H,38,40)/b32-23-
InChIKeyWYXUDVSUXFZPCB-SJIPCVTESA-N
XLogP7.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658347
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-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 23101661
N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19715498
4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21383560
N-[(Z)-1-(4-fluorophenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187839
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386460
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384380
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189770
N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188102
N-[(E)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314558

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19715532) is N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is WYXUDVSUXFZPCB-SJIPCVTESA-N. The full InChI is InChI=1S/C35H29N3O3S/c1-24(33(39)37-31-18-10-16-26-13-8-9-17-30(26)31)42-29-21-19-28(20-22-29)36-35(41)32(23-25-11-4-2-5-12-25)38-34(40)27-14-6-3-7-15-27/h2-24H,1H3,(H,36,41)(H,37,39)(H,38,40)/b32-23-.
What are the key properties of N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 571.70 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).