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

C33H29Cl2N3O6S — CID 19314321

IUPACN-[(E)-3-[3-[2-(2,4-dichloroanilino)-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(Cl)cc3Cl)c2)cc(OC)c1OC
InChIInChI=1S/C33H29Cl2N3O6S/c1-42-28-15-20(16-29(43-2)31(28)44-3)14-27(38-32(40)21-8-5-4-6-9-21)33(41)36-23-10-7-11-24(18-23)45-19-30(39)37-26-13-12-22(34)17-25(26)35/h4-18H,19H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b27-14+
InChIKeyUCVRCINGXSQVNW-MZJWZYIUSA-N
MW666.58 g/mol
LogP7.16
Rot. Bonds12

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

N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314321) has the molecular formula C33H29Cl2N3O6S and a molecular weight of 666.58 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19314321
Molecular FormulaC33H29Cl2N3O6S
Molecular Weight666.58 g/mol
Exact Mass665.12
IUPAC NameN-[(E)-3-[3-[2-(2,4-dichloroanilino)-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(Cl)cc3Cl)c2)cc(OC)c1OC
InChIInChI=1S/C33H29Cl2N3O6S/c1-42-28-15-20(16-29(43-2)31(28)44-3)14-27(38-32(40)21-8-5-4-6-9-21)33(41)36-23-10-7-11-24(18-23)45-19-30(39)37-26-13-12-22(34)17-25(26)35/h4-18H,19H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b27-14+
InChIKeyUCVRCINGXSQVNW-MZJWZYIUSA-N
XLogP7.16
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 57.16
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

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]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308849
N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314465
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
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-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305707
N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306590
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-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308269
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
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-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(2,4-dichloroanilino)-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-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314321) is N-[(E)-3-[3-[2-(2,4-dichloroanilino)-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-(2,4-dichloroanilino)-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-(2,4-dichloroanilino)-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(Cl)cc3Cl)c2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is UCVRCINGXSQVNW-MZJWZYIUSA-N. The full InChI is InChI=1S/C33H29Cl2N3O6S/c1-42-28-15-20(16-29(43-2)31(28)44-3)14-27(38-32(40)21-8-5-4-6-9-21)33(41)36-23-10-7-11-24(18-23)45-19-30(39)37-26-13-12-22(34)17-25(26)35/h4-18H,19H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b27-14+.
What are the key properties of N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 666.58 g/mol, XLogP of 7.16, 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-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).