N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C35H35N3O4S — CID 19311189

IUPACN-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C35H35N3O4S/c1-4-42-32-16-9-8-15-30(32)37-33(39)23-43-29-14-10-13-28(22-29)36-35(41)31(38-34(40)27-11-6-5-7-12-27)21-25-17-19-26(20-18-25)24(2)3/h5-22,24H,4,23H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b31-21+
InChIKeyOEQDLEKDSCDTBB-NJZRLIGZSA-N
MW593.75 g/mol
LogP7.35
Rot. Bonds12

About N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311189) has the molecular formula C35H35N3O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19311189
Molecular FormulaC35H35N3O4S
Molecular Weight593.75 g/mol
Exact Mass593.23
IUPAC NameN-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C35H35N3O4S/c1-4-42-32-16-9-8-15-30(32)37-33(39)23-43-29-14-10-13-28(22-29)36-35(41)31(38-34(40)27-11-6-5-7-12-27)21-25-17-19-26(20-18-25)24(2)3/h5-22,24H,4,23H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b31-21+
InChIKeyOEQDLEKDSCDTBB-NJZRLIGZSA-N
XLogP7.35
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 57.35
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-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311174
N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309705
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315211
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-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304781
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19311203
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309712
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19300676
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-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311162
N-[(E)-3-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310014

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CCOc1ccccc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is OEQDLEKDSCDTBB-NJZRLIGZSA-N. The full InChI is InChI=1S/C35H35N3O4S/c1-4-42-32-16-9-8-15-30(32)37-33(39)23-43-29-14-10-13-28(22-29)36-35(41)31(38-34(40)27-11-6-5-7-12-27)21-25-17-19-26(20-18-25)24(2)3/h5-22,24H,4,23H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b31-21+.
What are the key properties of N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 593.75 g/mol, XLogP of 7.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).