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

C41H32N4O3S — CID 19320876

IUPACN-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1)/C(=C\c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C41H32N4O3S/c46-39(33-15-8-3-9-16-33)45-37(27-29-19-21-31(22-20-29)30-11-4-1-5-12-30)40(47)44-35-17-10-18-36(28-35)49-38(32-13-6-2-7-14-32)41(48)43-34-23-25-42-26-24-34/h1-28,38H,(H,44,47)(H,45,46)(H,42,43,48)/b37-27+
InChIKeyVTVWVUJBFXXRRI-NXEFEZKASA-N
MW660.80 g/mol
LogP8.63
Rot. Bonds11

About 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

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 (PubChem CID 19320876) has the molecular formula C41H32N4O3S and a molecular weight of 660.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19320876
Molecular FormulaC41H32N4O3S
Molecular Weight660.80 g/mol
Exact Mass660.22
IUPAC NameN-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1)/C(=C\c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C41H32N4O3S/c46-39(33-15-8-3-9-16-33)45-37(27-29-19-21-31(22-20-29)30-11-4-1-5-12-30)40(47)44-35-17-10-18-36(28-35)49-38(32-13-6-2-7-14-32)41(48)43-34-23-25-42-26-24-34/h1-28,38H,(H,44,47)(H,45,46)(H,42,43,48)/b37-27+
InChIKeyVTVWVUJBFXXRRI-NXEFEZKASA-N
XLogP8.63
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 58.63
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-(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-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714969
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
N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313875
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
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979
N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313897
N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312776
N-[(Z)-3-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313921
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312763
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19312770
N-[(E)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1)/C(=C\c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VTVWVUJBFXXRRI-NXEFEZKASA-N. The full InChI is InChI=1S/C41H32N4O3S/c46-39(33-15-8-3-9-16-33)45-37(27-29-19-21-31(22-20-29)30-11-4-1-5-12-30)40(47)44-35-17-10-18-36(28-35)49-38(32-13-6-2-7-14-32)41(48)43-34-23-25-42-26-24-34/h1-28,38H,(H,44,47)(H,45,46)(H,42,43,48)/b37-27+.
What are the key properties of 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?
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 has a molecular weight of 660.80 g/mol, XLogP of 8.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19320876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).