ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate

C25H24Cl2N2O5S — CID 19592439

IUPACethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1SCC(=O)OC(C)(C)C
InChIInChI=1S/C25H24Cl2N2O5S/c1-5-33-24(32)15-12-28-21-14(22(15)35-13-19(30)34-25(2,3)4)8-6-11-18(21)29-23(31)20-16(26)9-7-10-17(20)27/h6-12H,5,13H2,1-4H3,(H,29,31)
InChIKeyZSIUVUCPFZOTQY-UHFFFAOYSA-N
MW535.45 g/mol
LogP6.40
Rot. Bonds7

About ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate

ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate (PubChem CID 19592439) has the molecular formula C25H24Cl2N2O5S and a molecular weight of 535.45 g/mol. Its IUPAC name is ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate
PubChem CID19592439
Molecular FormulaC25H24Cl2N2O5S
Molecular Weight535.45 g/mol
Exact Mass534.08
IUPAC Nameethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1SCC(=O)OC(C)(C)C
InChIInChI=1S/C25H24Cl2N2O5S/c1-5-33-24(32)15-12-28-21-14(22(15)35-13-19(30)34-25(2,3)4)8-6-11-18(21)29-23(31)20-16(26)9-7-10-17(20)27/h6-12H,5,13H2,1-4H3,(H,29,31)
InChIKeyZSIUVUCPFZOTQY-UHFFFAOYSA-N
XLogP6.40
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate (CID 19592439) is ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1SCC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate?
The InChIKey is ZSIUVUCPFZOTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O5S/c1-5-33-24(32)15-12-28-21-14(22(15)35-13-19(30)34-25(2,3)4)8-6-11-18(21)29-23(31)20-16(26)9-7-10-17(20)27/h6-12H,5,13H2,1-4H3,(H,29,31).
What are the key properties of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate?
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate has a molecular weight of 535.45 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate is sourced from PubChem (CID 19592439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).