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

C33H29ClN2O6S — CID 19301660

IUPACN-[(Z)-3-[3-[2-(2-chlorophenyl)-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)c3ccccc3Cl)c2)cc(OC)c1OC
InChIInChI=1S/C33H29ClN2O6S/c1-40-29-17-21(18-30(41-2)31(29)42-3)16-27(36-32(38)22-10-5-4-6-11-22)33(39)35-23-12-9-13-24(19-23)43-20-28(37)25-14-7-8-15-26(25)34/h4-19H,20H2,1-3H3,(H,35,39)(H,36,38)/b27-16-
InChIKeyMKMYPSAUNLJXBT-YUMHPJSZSA-N
MW617.12 g/mol
LogP6.75
Rot. Bonds12

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

N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19301660) has the molecular formula C33H29ClN2O6S and a molecular weight of 617.12 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19301660
Molecular FormulaC33H29ClN2O6S
Molecular Weight617.12 g/mol
Exact Mass616.14
IUPAC NameN-[(Z)-3-[3-[2-(2-chlorophenyl)-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)c3ccccc3Cl)c2)cc(OC)c1OC
InChIInChI=1S/C33H29ClN2O6S/c1-40-29-17-21(18-30(41-2)31(29)42-3)16-27(36-32(38)22-10-5-4-6-11-22)33(39)35-23-12-9-13-24(19-23)43-20-28(37)25-14-7-8-15-26(25)34/h4-19H,20H2,1-3H3,(H,35,39)(H,36,38)/b27-16-
InChIKeyMKMYPSAUNLJXBT-YUMHPJSZSA-N
XLogP6.75
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.12
LogP ≤ 56.75
H-Bond Donors ≤ 52
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-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301114
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-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301636
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-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314467
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301355
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301265
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301139
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
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(2-chlorophenyl)-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)c3ccccc3Cl)c2)cc(OC)c1OC.
What is the InChIKey of N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is MKMYPSAUNLJXBT-YUMHPJSZSA-N. The full InChI is InChI=1S/C33H29ClN2O6S/c1-40-29-17-21(18-30(41-2)31(29)42-3)16-27(36-32(38)22-10-5-4-6-11-22)33(39)35-23-12-9-13-24(19-23)43-20-28(37)25-14-7-8-15-26(25)34/h4-19H,20H2,1-3H3,(H,35,39)(H,36,38)/b27-16-.
What are the key properties of N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 617.12 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).