[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

C25H20ClN3O4S — CID 55444194

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(COC(=O)CCn1ncc(=O)c2ccccc21)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN3O4S/c26-17-9-11-18(12-10-17)34-23-8-4-2-6-20(23)28-24(31)16-33-25(32)13-14-29-21-7-3-1-5-19(21)22(30)15-27-29/h1-12,15H,13-14,16H2,(H,28,31)
InChIKeyPCYSRVKNEOTFEL-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.77
Rot. Bonds8

About [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 55444194) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID55444194
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(COC(=O)CCn1ncc(=O)c2ccccc21)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN3O4S/c26-17-9-11-18(12-10-17)34-23-8-4-2-6-20(23)28-24(31)16-33-25(32)13-14-29-21-7-3-1-5-19(21)22(30)15-27-29/h1-12,15H,13-14,16H2,(H,28,31)
InChIKeyPCYSRVKNEOTFEL-UHFFFAOYSA-N
XLogP4.77
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444215
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444259
(2-anilino-2-oxoethyl) 3-(4-oxocinnolin-1-yl)propanoate
CID 55444031
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444173
N-(4-chloro-2-methylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 18097739
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444106
ethyl 4-ethyl-5-methyl-2-[[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 55444307
N-(3-chloro-2-methylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51254629
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
N-[2-(4-chlorophenyl)sulfanylphenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19542004
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444304

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (CID 55444194) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is O=C(COC(=O)CCn1ncc(=O)c2ccccc21)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is PCYSRVKNEOTFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c26-17-9-11-18(12-10-17)34-23-8-4-2-6-20(23)28-24(31)16-33-25(32)13-14-29-21-7-3-1-5-19(21)22(30)15-27-29/h1-12,15H,13-14,16H2,(H,28,31).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 493.97 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 55444194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).