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

C34H33N3O6S — CID 19314333

IUPACN-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C34H33N3O6S/c1-22-13-15-25(16-14-22)35-31(38)21-44-27-12-8-11-26(20-27)36-34(40)28(37-33(39)24-9-6-5-7-10-24)17-23-18-29(41-2)32(43-4)30(19-23)42-3/h5-20H,21H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b28-17+
InChIKeyUNOAERCBJGQOSS-OGLMXYFKSA-N
MW611.72 g/mol
LogP6.16
Rot. Bonds12

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

N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314333) has the molecular formula C34H33N3O6S and a molecular weight of 611.72 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19314333
Molecular FormulaC34H33N3O6S
Molecular Weight611.72 g/mol
Exact Mass611.21
IUPAC NameN-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C34H33N3O6S/c1-22-13-15-25(16-14-22)35-31(38)21-44-27-12-8-11-26(20-27)36-34(40)28(37-33(39)24-9-6-5-7-10-24)17-23-18-29(41-2)32(43-4)30(19-23)42-3/h5-20H,21H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b28-17+
InChIKeyUNOAERCBJGQOSS-OGLMXYFKSA-N
XLogP6.16
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 56.16
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

3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190521
N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304334
N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190502
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-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314320
N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314321
N-[(E)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313485
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-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301660
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)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715296
N-[(Z)-3-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22193049

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314333) is N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C)cc3)c2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is UNOAERCBJGQOSS-OGLMXYFKSA-N. The full InChI is InChI=1S/C34H33N3O6S/c1-22-13-15-25(16-14-22)35-31(38)21-44-27-12-8-11-26(20-27)36-34(40)28(37-33(39)24-9-6-5-7-10-24)17-23-18-29(41-2)32(43-4)30(19-23)42-3/h5-20H,21H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b28-17+.
What are the key properties of N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 611.72 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).