N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H33N3O7S — CID 19307431

IUPACN-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C34H33N3O7S/c1-41-25-16-17-27(30(20-25)43-3)36-31(38)21-45-26-14-9-13-24(19-26)35-34(40)28(37-33(39)22-10-6-5-7-11-22)18-23-12-8-15-29(42-2)32(23)44-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b28-18+
InChIKeyLCIGTSBVHKIKDA-MTDXEUNCSA-N
MW627.72 g/mol
LogP5.86
Rot. Bonds13

About N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307431) has the molecular formula C34H33N3O7S and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19307431
Molecular FormulaC34H33N3O7S
Molecular Weight627.72 g/mol
Exact Mass627.20
IUPAC NameN-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C34H33N3O7S/c1-41-25-16-17-27(30(20-25)43-3)36-31(38)21-45-26-14-9-13-24(19-26)35-34(40)28(37-33(39)22-10-6-5-7-11-22)18-23-12-8-15-29(42-2)32(23)44-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b28-18+
InChIKeyLCIGTSBVHKIKDA-MTDXEUNCSA-N
XLogP5.86
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304839
N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307428
N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308872
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307412
N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319546
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307996
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307991
N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311460
N-[(Z)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310888

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307431) is N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c(OC)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LCIGTSBVHKIKDA-MTDXEUNCSA-N. The full InChI is InChI=1S/C34H33N3O7S/c1-41-25-16-17-27(30(20-25)43-3)36-31(38)21-45-26-14-9-13-24(19-26)35-34(40)28(37-33(39)22-10-6-5-7-11-22)18-23-12-8-15-29(42-2)32(23)44-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b28-18+.
What are the key properties of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 627.72 g/mol, XLogP of 5.86, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).