N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide

C28H28N2O4S — CID 4074991

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H28N2O4S/c1-4-34-20-10-12-21(13-11-20)35-27-18-23(22-7-5-6-8-24(22)30-27)28(31)29-16-15-19-9-14-25(32-2)26(17-19)33-3/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31)
InChIKeyRBLBZJCENQVHOJ-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.77
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 4074991) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide
PubChem CID4074991
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H28N2O4S/c1-4-34-20-10-12-21(13-11-20)35-27-18-23(22-7-5-6-8-24(22)30-27)28(31)29-16-15-19-9-14-25(32-2)26(17-19)33-3/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31)
InChIKeyRBLBZJCENQVHOJ-UHFFFAOYSA-N
XLogP5.77
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide (CID 4074991) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide is CCOc1ccc(Sc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is RBLBZJCENQVHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-4-34-20-10-12-21(13-11-20)35-27-18-23(22-7-5-6-8-24(22)30-27)28(31)29-16-15-19-9-14-25(32-2)26(17-19)33-3/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 4074991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).