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

C35H29N3O3S — CID 19304765

IUPACN-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C35H29N3O3S/c1-24(33(39)36-30-20-19-26-13-8-9-16-28(26)22-30)42-31-18-10-17-29(23-31)37-35(41)32(21-25-11-4-2-5-12-25)38-34(40)27-14-6-3-7-15-27/h2-24H,1H3,(H,36,39)(H,37,41)(H,38,40)/b32-21-
InChIKeyLXRRNENUESVEEY-QXPFVDMISA-N
MW571.70 g/mol
LogP7.37
Rot. Bonds9

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

N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304765) has the molecular formula C35H29N3O3S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID19304765
Molecular FormulaC35H29N3O3S
Molecular Weight571.70 g/mol
Exact Mass571.19
IUPAC NameN-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C35H29N3O3S/c1-24(33(39)36-30-20-19-26-13-8-9-16-28(26)22-30)42-31-18-10-17-29(23-31)37-35(41)32(21-25-11-4-2-5-12-25)38-34(40)27-14-6-3-7-15-27/h2-24H,1H3,(H,36,39)(H,37,41)(H,38,40)/b32-21-
InChIKeyLXRRNENUESVEEY-QXPFVDMISA-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-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310525
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
N-[(E)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308804
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309661
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
N-[(Z)-3-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313684
N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312564
N-[(Z)-3-[3-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313681
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19305940

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304765) is N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is LXRRNENUESVEEY-QXPFVDMISA-N. The full InChI is InChI=1S/C35H29N3O3S/c1-24(33(39)36-30-20-19-26-13-8-9-16-28(26)22-30)42-31-18-10-17-29(23-31)37-35(41)32(21-25-11-4-2-5-12-25)38-34(40)27-14-6-3-7-15-27/h2-24H,1H3,(H,36,39)(H,37,41)(H,38,40)/b32-21-.
What are the key properties of N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[1-(naphthalen-2-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-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).