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

C38H32BrN3O4S — CID 22191005

IUPACN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C38H32BrN3O4S/c1-2-46-32-20-16-30(17-21-32)41-38(45)35(27-11-5-3-6-12-27)47-33-22-18-31(19-23-33)40-37(44)34(25-26-10-9-15-29(39)24-26)42-36(43)28-13-7-4-8-14-28/h3-25,35H,2H2,1H3,(H,40,44)(H,41,45)(H,42,43)/b34-25-
InChIKeyCZQRHIBZRJMJKT-NQUVTRGKSA-N
MW706.66 g/mol
LogP8.73
Rot. Bonds12

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191005) has the molecular formula C38H32BrN3O4S and a molecular weight of 706.66 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22191005
Molecular FormulaC38H32BrN3O4S
Molecular Weight706.66 g/mol
Exact Mass705.13
IUPAC NameN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C38H32BrN3O4S/c1-2-46-32-20-16-30(17-21-32)41-38(45)35(27-11-5-3-6-12-27)47-33-22-18-31(19-23-33)40-37(44)34(25-26-10-9-15-29(39)24-26)42-36(43)28-13-7-4-8-14-28/h3-25,35H,2H2,1H3,(H,40,44)(H,41,45)(H,42,43)/b34-25-
InChIKeyCZQRHIBZRJMJKT-NQUVTRGKSA-N
XLogP8.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.66
LogP ≤ 58.73
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-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189955
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190865
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190986
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187430
N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187405
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190935
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187419
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187427
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310147
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187024

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191005) is N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CZQRHIBZRJMJKT-NQUVTRGKSA-N. The full InChI is InChI=1S/C38H32BrN3O4S/c1-2-46-32-20-16-30(17-21-32)41-38(45)35(27-11-5-3-6-12-27)47-33-22-18-31(19-23-33)40-37(44)34(25-26-10-9-15-29(39)24-26)42-36(43)28-13-7-4-8-14-28/h3-25,35H,2H2,1H3,(H,40,44)(H,41,45)(H,42,43)/b34-25-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 706.66 g/mol, XLogP of 8.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).