N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H35N3O5S — CID 19308001

IUPACN-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(C)C)cc3)c2)c1
InChIInChI=1S/C35H35N3O5S/c1-23(2)24-13-15-27(16-14-24)36-33(39)22-44-30-12-8-11-28(21-30)37-35(41)31(38-34(40)25-9-6-5-7-10-25)20-26-19-29(42-3)17-18-32(26)43-4/h5-21,23H,22H2,1-4H3,(H,36,39)(H,37,41)(H,38,40)/b31-20+
InChIKeyAUGMDAFBHQWBPS-AJBULDERSA-N
MW609.75 g/mol
LogP6.97
Rot. Bonds12

About N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19308001) has the molecular formula C35H35N3O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19308001
Molecular FormulaC35H35N3O5S
Molecular Weight609.75 g/mol
Exact Mass609.23
IUPAC NameN-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(C)C)cc3)c2)c1
InChIInChI=1S/C35H35N3O5S/c1-23(2)24-13-15-27(16-14-24)36-33(39)22-44-30-12-8-11-28(21-30)37-35(41)31(38-34(40)25-9-6-5-7-10-25)20-26-19-29(42-3)17-18-32(26)43-4/h5-21,23H,22H2,1-4H3,(H,36,39)(H,37,41)(H,38,40)/b31-20+
InChIKeyAUGMDAFBHQWBPS-AJBULDERSA-N
XLogP6.97
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 56.97
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-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307988
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
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-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385902
N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307715
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319687
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309157

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19308001) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(C)C)cc3)c2)c1.
What is the InChIKey of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is AUGMDAFBHQWBPS-AJBULDERSA-N. The full InChI is InChI=1S/C35H35N3O5S/c1-23(2)24-13-15-27(16-14-24)36-33(39)22-44-30-12-8-11-28(21-30)37-35(41)31(38-34(40)25-9-6-5-7-10-25)20-26-19-29(42-3)17-18-32(26)43-4/h5-21,23H,22H2,1-4H3,(H,36,39)(H,37,41)(H,38,40)/b31-20+.
What are the key properties of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 609.75 g/mol, XLogP of 6.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).