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

C33H30BrN3O4S — CID 22190865

IUPACN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H30BrN3O4S/c1-3-41-28-16-12-26(13-17-28)35-31(38)22(2)42-29-18-14-27(15-19-29)36-33(40)30(21-23-8-7-11-25(34)20-23)37-32(39)24-9-5-4-6-10-24/h4-22H,3H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b30-21-
InChIKeyLVLKMQXLPOVKGE-OFWBYEQRSA-N
MW644.59 g/mol
LogP7.38
Rot. Bonds11

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190865) has the molecular formula C33H30BrN3O4S and a molecular weight of 644.59 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22190865
Molecular FormulaC33H30BrN3O4S
Molecular Weight644.59 g/mol
Exact Mass643.11
IUPAC NameN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H30BrN3O4S/c1-3-41-28-16-12-26(13-17-28)35-31(38)22(2)42-29-18-14-27(15-19-29)36-33(40)30(21-23-8-7-11-25(34)20-23)37-32(39)24-9-5-4-6-10-24/h4-22H,3H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b30-21-
InChIKeyLVLKMQXLPOVKGE-OFWBYEQRSA-N
XLogP7.38
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.59
LogP ≤ 57.38
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-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191005
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190855
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187251
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190935
5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 22190868
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22190815
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)-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-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311982
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715398
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715393

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22190865) is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LVLKMQXLPOVKGE-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H30BrN3O4S/c1-3-41-28-16-12-26(13-17-28)35-31(38)22(2)42-29-18-14-27(15-19-29)36-33(40)30(21-23-8-7-11-25(34)20-23)37-32(39)24-9-5-4-6-10-24/h4-22H,3H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b30-21-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 644.59 g/mol, XLogP of 7.38, 11 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-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).