N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H37N3O6S — CID 19310096

IUPACN-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3cc(OC)ccc3OC)c2)cc1
InChIInChI=1S/C36H37N3O6S/c1-5-33(36(42)38-30-23-28(43-3)19-20-32(30)44-4)46-29-14-10-13-26(22-29)37-35(41)31(39-34(40)25-11-8-7-9-12-25)21-24-15-17-27(18-16-24)45-6-2/h7-23,33H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b31-21+
InChIKeyOGXGLYIKOMYMST-NJZRLIGZSA-N
MW639.77 g/mol
LogP7.02
Rot. Bonds14

About N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310096) has the molecular formula C36H37N3O6S and a molecular weight of 639.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19310096
Molecular FormulaC36H37N3O6S
Molecular Weight639.77 g/mol
Exact Mass639.24
IUPAC NameN-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3cc(OC)ccc3OC)c2)cc1
InChIInChI=1S/C36H37N3O6S/c1-5-33(36(42)38-30-23-28(43-3)19-20-32(30)44-4)46-29-14-10-13-26(22-29)37-35(41)31(39-34(40)25-11-8-7-9-12-25)21-24-15-17-27(18-16-24)45-6-2/h7-23,33H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b31-21+
InChIKeyOGXGLYIKOMYMST-NJZRLIGZSA-N
XLogP7.02
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308966
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907
N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308367
N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309523
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308381
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307795
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309812
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19310114
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310171
N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314776
N-[(Z)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313696
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308939

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310096) is N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3cc(OC)ccc3OC)c2)cc1.
What is the InChIKey of N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OGXGLYIKOMYMST-NJZRLIGZSA-N. The full InChI is InChI=1S/C36H37N3O6S/c1-5-33(36(42)38-30-23-28(43-3)19-20-32(30)44-4)46-29-14-10-13-26(22-29)37-35(41)31(39-34(40)25-11-8-7-9-12-25)21-24-15-17-27(18-16-24)45-6-2/h7-23,33H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b31-21+.
What are the key properties of N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 639.77 g/mol, XLogP of 7.02, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).