N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C28H22BrN3O3S2 — CID 19312006

IUPACN-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)Nc1ccccc1Br
InChIInChI=1S/C28H22BrN3O3S2/c29-23-11-4-5-12-24(23)31-26(33)18-37-22-10-6-9-21(16-22)30-28(35)25(15-19-13-14-36-17-19)32-27(34)20-7-2-1-3-8-20/h1-17H,18H2,(H,30,35)(H,31,33)(H,32,34)/b25-15-
InChIKeyVJAQRSLWEAWCPA-MYYYXRDXSA-N
MW592.54 g/mol
LogP6.65
Rot. Bonds9

About N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312006) has the molecular formula C28H22BrN3O3S2 and a molecular weight of 592.54 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID19312006
Molecular FormulaC28H22BrN3O3S2
Molecular Weight592.54 g/mol
Exact Mass591.03
IUPAC NameN-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)Nc1ccccc1Br
InChIInChI=1S/C28H22BrN3O3S2/c29-23-11-4-5-12-24(23)31-26(33)18-37-22-10-6-9-21(16-22)30-28(35)25(15-19-13-14-36-17-19)32-27(34)20-7-2-1-3-8-20/h1-17H,18H2,(H,30,35)(H,31,33)(H,32,34)/b25-15-
InChIKeyVJAQRSLWEAWCPA-MYYYXRDXSA-N
XLogP6.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 56.65
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-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312065
N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312044
N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310854
N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312054
N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19303751
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188797
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19303758
N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188810
2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19312644
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314901
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315211

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19312006) is N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)Nc1ccccc1Br.
What is the InChIKey of N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is VJAQRSLWEAWCPA-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H22BrN3O3S2/c29-23-11-4-5-12-24(23)31-26(33)18-37-22-10-6-9-21(16-22)30-28(35)25(15-19-13-14-36-17-19)32-27(34)20-7-2-1-3-8-20/h1-17H,18H2,(H,30,35)(H,31,33)(H,32,34)/b25-15-.
What are the key properties of N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 592.54 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).