N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C33H31N3O4S — CID 21383547

IUPACN-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H31N3O4S/c1-3-40-28-18-14-26(15-19-28)34-31(37)23(2)41-29-20-16-27(17-21-29)35-33(39)30(22-24-10-6-4-7-11-24)36-32(38)25-12-8-5-9-13-25/h4-23H,3H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b30-22-
InChIKeyBXBOFAHSBDUYRL-SWKFRHMKSA-N
MW565.70 g/mol
LogP6.61
Rot. Bonds11

About N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 21383547) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID21383547
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC NameN-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H31N3O4S/c1-3-40-28-18-14-26(15-19-28)34-31(37)23(2)41-29-20-16-27(17-21-29)35-33(39)30(22-24-10-6-4-7-11-24)36-32(38)25-12-8-5-9-13-25/h4-23H,3H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b30-22-
InChIKeyBXBOFAHSBDUYRL-SWKFRHMKSA-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-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190865
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187251
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21383560
N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190016
N-[(Z)-3-[3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311982
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386444
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187430
N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309926
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187079
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21384367

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 21383547) is N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is BXBOFAHSBDUYRL-SWKFRHMKSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-3-40-28-18-14-26(15-19-28)34-31(37)23(2)41-29-20-16-27(17-21-29)35-33(39)30(22-24-10-6-4-7-11-24)36-32(38)25-12-8-5-9-13-25/h4-23H,3H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b30-22-.
What are the key properties of N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(4-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-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).