N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C46H37N5O5S — CID 19321381

IUPACN-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C46H37N5O5S/c52-42-30-41(50-51(42)37-21-11-4-12-22-37)49-46(55)43(34-16-7-2-8-17-34)57-39-23-13-20-36(29-39)47-45(54)40(48-44(53)35-18-9-3-10-19-35)28-32-24-26-38(27-25-32)56-31-33-14-5-1-6-15-33/h1-29,43H,30-31H2,(H,47,54)(H,48,53)(H,49,50,55)/b40-28-
InChIKeyZRPUFMKKRBEAEB-VDMDNSBISA-N
MW771.90 g/mol
LogP8.38
Rot. Bonds13

About N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19321381) has the molecular formula C46H37N5O5S and a molecular weight of 771.90 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19321381
Molecular FormulaC46H37N5O5S
Molecular Weight771.90 g/mol
Exact Mass771.25
IUPAC NameN-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C46H37N5O5S/c52-42-30-41(50-51(42)37-21-11-4-12-22-37)49-46(55)43(34-16-7-2-8-17-34)57-39-23-13-20-36(29-39)47-45(54)40(48-44(53)35-18-9-3-10-19-35)28-32-24-26-38(27-25-32)56-31-33-14-5-1-6-15-33/h1-29,43H,30-31H2,(H,47,54)(H,48,53)(H,49,50,55)/b40-28-
InChIKeyZRPUFMKKRBEAEB-VDMDNSBISA-N
XLogP8.38
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.90
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319221
3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 19314796
N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314780
N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314776
N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304433
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713659
N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713602
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319815
N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304426
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320067
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22190800
N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310147

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19321381) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is ZRPUFMKKRBEAEB-VDMDNSBISA-N. The full InChI is InChI=1S/C46H37N5O5S/c52-42-30-41(50-51(42)37-21-11-4-12-22-37)49-46(55)43(34-16-7-2-8-17-34)57-39-23-13-20-36(29-39)47-45(54)40(48-44(53)35-18-9-3-10-19-35)28-32-24-26-38(27-25-32)56-31-33-14-5-1-6-15-33/h1-29,43H,30-31H2,(H,47,54)(H,48,53)(H,49,50,55)/b40-28-.
What are the key properties of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 771.90 g/mol, XLogP of 8.38, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).