N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H35N3O6S — CID 19314091

IUPACN-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C35H35N3O6S/c1-5-32(35(41)36-25-15-10-7-11-16-25)45-27-18-12-17-26(21-27)37-34(40)28(38-33(39)23-13-8-6-9-14-23)19-24-20-30(43-3)31(44-4)22-29(24)42-2/h6-22,32H,5H2,1-4H3,(H,36,41)(H,37,40)(H,38,39)/b28-19+
InChIKeyFPRLUNPKPXNCBI-TURZUDJPSA-N
MW625.75 g/mol
LogP6.63
Rot. Bonds13

About N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314091) has the molecular formula C35H35N3O6S and a molecular weight of 625.75 g/mol. Its IUPAC name is N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19314091
Molecular FormulaC35H35N3O6S
Molecular Weight625.75 g/mol
Exact Mass625.22
IUPAC NameN-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C35H35N3O6S/c1-5-32(35(41)36-25-15-10-7-11-16-25)45-27-18-12-17-26(21-27)37-34(40)28(38-33(39)23-13-8-6-9-14-23)19-24-20-30(43-3)31(44-4)22-29(24)42-2/h6-22,32H,5H2,1-4H3,(H,36,41)(H,37,40)(H,38,39)/b28-19+
InChIKeyFPRLUNPKPXNCBI-TURZUDJPSA-N
XLogP6.63
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19321218
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314123
N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314129
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314098
N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314114
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19314158
butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19314160
N-[(E)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314111
N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19321216
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314101
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308095
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309203

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314091) is N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is FPRLUNPKPXNCBI-TURZUDJPSA-N. The full InChI is InChI=1S/C35H35N3O6S/c1-5-32(35(41)36-25-15-10-7-11-16-25)45-27-18-12-17-26(21-27)37-34(40)28(38-33(39)23-13-8-6-9-14-23)19-24-20-30(43-3)31(44-4)22-29(24)42-2/h6-22,32H,5H2,1-4H3,(H,36,41)(H,37,40)(H,38,39)/b28-19+.
What are the key properties of N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 625.75 g/mol, XLogP of 6.63, 13 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-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).