N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C40H30N2O3S — CID 19301496

IUPACN-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C40H30N2O3S/c43-38(31-23-21-29(22-24-31)28-11-3-1-4-12-28)27-46-35-19-10-18-34(26-35)41-40(45)37(42-39(44)32-14-5-2-6-15-32)25-33-17-9-16-30-13-7-8-20-36(30)33/h1-26H,27H2,(H,41,45)(H,42,44)/b37-25-
InChIKeySMUNAPAGIZRWSI-QEOQBAOWSA-N
MW618.76 g/mol
LogP8.89
Rot. Bonds10

About N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19301496) has the molecular formula C40H30N2O3S and a molecular weight of 618.76 g/mol. Its IUPAC name is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19301496
Molecular FormulaC40H30N2O3S
Molecular Weight618.76 g/mol
Exact Mass618.20
IUPAC NameN-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C40H30N2O3S/c43-38(31-23-21-29(22-24-31)28-11-3-1-4-12-28)27-46-35-19-10-18-34(26-35)41-40(45)37(42-39(44)32-14-5-2-6-15-32)25-33-17-9-16-30-13-7-8-20-36(30)33/h1-26H,27H2,(H,41,45)(H,42,44)/b37-25-
InChIKeySMUNAPAGIZRWSI-QEOQBAOWSA-N
XLogP8.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 58.89
H-Bond Donors ≤ 52
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-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301486
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19300715
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
N-[(Z)-3-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301173
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311429
N-[(Z)-3-(3-hydroxyanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 92910310
N-[3-(3-hydroxyanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2836680
4-methyl-N-[3-(3-methylanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 4208761
N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19300796

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19301496) is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is SMUNAPAGIZRWSI-QEOQBAOWSA-N. The full InChI is InChI=1S/C40H30N2O3S/c43-38(31-23-21-29(22-24-31)28-11-3-1-4-12-28)27-46-35-19-10-18-34(26-35)41-40(45)37(42-39(44)32-14-5-2-6-15-32)25-33-17-9-16-30-13-7-8-20-36(30)33/h1-26H,27H2,(H,41,45)(H,42,44)/b37-25-.
What are the key properties of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 618.76 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).