N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H33N3O4S — CID 22186568

IUPACN-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H33N3O4S/c1-26-11-9-10-16-33(26)40-38(44)35(28-12-5-3-6-13-28)46-32-23-19-30(20-24-32)39-37(43)34(25-27-17-21-31(45-2)22-18-27)41-36(42)29-14-7-4-8-15-29/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-
InChIKeyGLQRVPIOOKHNSE-NQUVTRGKSA-N
MW627.77 g/mol
LogP7.89
Rot. Bonds11

About N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186568) has the molecular formula C38H33N3O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22186568
Molecular FormulaC38H33N3O4S
Molecular Weight627.77 g/mol
Exact Mass627.22
IUPAC NameN-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H33N3O4S/c1-26-11-9-10-16-33(26)40-38(44)35(28-12-5-3-6-13-28)46-32-23-19-30(20-24-32)39-37(43)34(25-27-17-21-31(45-2)22-18-27)41-36(42)29-14-7-4-8-15-29/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-
InChIKeyGLQRVPIOOKHNSE-NQUVTRGKSA-N
XLogP7.89
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 57.89
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)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190138
N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22186988
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188248
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-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186596
N-[(Z)-3-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186580
N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186982
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190134
N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190133
N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188264
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186553
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22186568) is N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GLQRVPIOOKHNSE-NQUVTRGKSA-N. The full InChI is InChI=1S/C38H33N3O4S/c1-26-11-9-10-16-33(26)40-38(44)35(28-12-5-3-6-13-28)46-32-23-19-30(20-24-32)39-37(43)34(25-27-17-21-31(45-2)22-18-27)41-36(42)29-14-7-4-8-15-29/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-.
What are the key properties of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 627.77 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).