N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H33N3O5S — CID 21386125

IUPACN-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3c(C)cccc3C)cc2)cc1OC
InChIInChI=1S/C34H33N3O5S/c1-22-9-8-10-23(2)32(22)37-31(38)21-43-27-16-14-26(15-17-27)35-34(40)28(36-33(39)25-11-6-5-7-12-25)19-24-13-18-29(41-3)30(20-24)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/b28-19-
InChIKeyZJMQZFXDLZHREN-USHMODERSA-N
MW595.72 g/mol
LogP6.46
Rot. Bonds11

About N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386125) has the molecular formula C34H33N3O5S and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21386125
Molecular FormulaC34H33N3O5S
Molecular Weight595.72 g/mol
Exact Mass595.21
IUPAC NameN-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3c(C)cccc3C)cc2)cc1OC
InChIInChI=1S/C34H33N3O5S/c1-22-9-8-10-23(2)32(22)37-31(38)21-43-27-16-14-26(15-17-27)35-34(40)28(36-33(39)25-11-6-5-7-12-25)19-24-13-18-29(41-3)30(20-24)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/b28-19-
InChIKeyZJMQZFXDLZHREN-USHMODERSA-N
XLogP6.46
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386090
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386105
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714095
N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386103
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21386087
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308317
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191916
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384025
N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312618
3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190521

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21386125) is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3c(C)cccc3C)cc2)cc1OC.
What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZJMQZFXDLZHREN-USHMODERSA-N. The full InChI is InChI=1S/C34H33N3O5S/c1-22-9-8-10-23(2)32(22)37-31(38)21-43-27-16-14-26(15-17-27)35-34(40)28(36-33(39)25-11-6-5-7-12-25)19-24-13-18-29(41-3)30(20-24)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/b28-19-.
What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.72 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).