N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide

C25H21ClN2O2S — CID 4074990

IUPACN-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCc3ccccc3Cl)c3ccccc3n2)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-2-30-18-11-13-19(14-12-18)31-24-15-21(20-8-4-6-10-23(20)28-24)25(29)27-16-17-7-3-5-9-22(17)26/h3-15H,2,16H2,1H3,(H,27,29)
InChIKeyOLPHIWBWDJSZPL-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.37
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide

N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 4074990) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide
PubChem CID4074990
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCc3ccccc3Cl)c3ccccc3n2)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-2-30-18-11-13-19(14-12-18)31-24-15-21(20-8-4-6-10-23(20)28-24)25(29)27-16-17-7-3-5-9-22(17)26/h3-15H,2,16H2,1H3,(H,27,29)
InChIKeyOLPHIWBWDJSZPL-UHFFFAOYSA-N
XLogP6.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide (CID 4074990) is N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide is CCOc1ccc(Sc2cc(C(=O)NCc3ccccc3Cl)c3ccccc3n2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is OLPHIWBWDJSZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-2-30-18-11-13-19(14-12-18)31-24-15-21(20-8-4-6-10-23(20)28-24)25(29)27-16-17-7-3-5-9-22(17)26/h3-15H,2,16H2,1H3,(H,27,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 448.98 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 4074990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).