N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C33H31N3O4S — CID 19304781

IUPACN-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H31N3O4S/c1-3-40-30-20-11-10-19-28(30)35-31(37)23(2)41-27-18-12-17-26(22-27)34-33(39)29(21-24-13-6-4-7-14-24)36-32(38)25-15-8-5-9-16-25/h4-23H,3H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-21-
InChIKeyKLKMLBZUKURXBF-ANYBSYGZSA-N
MW565.70 g/mol
LogP6.61
Rot. Bonds11

About N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304781) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID19304781
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC NameN-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H31N3O4S/c1-3-40-30-20-11-10-19-28(30)35-31(37)23(2)41-27-18-12-17-26(22-27)34-33(39)29(21-24-13-6-4-7-14-24)36-32(38)25-15-8-5-9-16-25/h4-23H,3H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-21-
InChIKeyKLKMLBZUKURXBF-ANYBSYGZSA-N
XLogP6.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320183
N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309893
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308381
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309661
N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311189
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 19309981
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19313694
N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310494
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310171
N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310492
N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304765

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304781) is N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCOc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is KLKMLBZUKURXBF-ANYBSYGZSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-3-40-30-20-11-10-19-28(30)35-31(37)23(2)41-27-18-12-17-26(22-27)34-33(39)29(21-24-13-6-4-7-14-24)36-32(38)25-15-8-5-9-16-25/h4-23H,3H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-21-.
What are the key properties of N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 565.70 g/mol, XLogP of 6.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).