N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H28FN3O3S — CID 19300618

IUPACN-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)N(c2ccccc2)c2ccccc2)c1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C36H28FN3O3S/c37-32-22-11-10-15-27(32)23-33(39-35(42)26-13-4-1-5-14-26)36(43)38-28-16-12-21-31(24-28)44-25-34(41)40(29-17-6-2-7-18-29)30-19-8-3-9-20-30/h1-24H,25H2,(H,38,43)(H,39,42)/b33-23+
InChIKeyCNVBBCUHLOUZDI-GZZLJNBRSA-N
MW601.70 g/mol
LogP7.69
Rot. Bonds10

About N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19300618) has the molecular formula C36H28FN3O3S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19300618
Molecular FormulaC36H28FN3O3S
Molecular Weight601.70 g/mol
Exact Mass601.18
IUPAC NameN-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)N(c2ccccc2)c2ccccc2)c1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C36H28FN3O3S/c37-32-22-11-10-15-27(32)23-33(39-35(42)26-13-4-1-5-14-26)36(43)38-28-16-12-21-31(24-28)44-25-34(41)40(29-17-6-2-7-18-29)30-19-8-3-9-20-30/h1-24H,25H2,(H,38,43)(H,39,42)/b33-23+
InChIKeyCNVBBCUHLOUZDI-GZZLJNBRSA-N
XLogP7.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300365
3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310332
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19310344
N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320269
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193268
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301486
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784121
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310233
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300195
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19300618) is N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)N(c2ccccc2)c2ccccc2)c1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is CNVBBCUHLOUZDI-GZZLJNBRSA-N. The full InChI is InChI=1S/C36H28FN3O3S/c37-32-22-11-10-15-27(32)23-33(39-35(42)26-13-4-1-5-14-26)36(43)38-28-16-12-21-31(24-28)44-25-34(41)40(29-17-6-2-7-18-29)30-19-8-3-9-20-30/h1-24H,25H2,(H,38,43)(H,39,42)/b33-23+.
What are the key properties of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 601.70 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).