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

C28H28N2O3S — CID 3579691

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCc1ccc(Sc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H28N2O3S/c1-4-19-9-12-21(13-10-19)34-27-18-23(22-7-5-6-8-24(22)30-27)28(31)29-16-15-20-11-14-25(32-2)26(17-20)33-3/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31)
InChIKeyMXONUQSFYXYOEP-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.94
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 3579691) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
PubChem CID3579691
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCc1ccc(Sc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H28N2O3S/c1-4-19-9-12-21(13-10-19)34-27-18-23(22-7-5-6-8-24(22)30-27)28(31)29-16-15-20-11-14-25(32-2)26(17-20)33-3/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31)
InChIKeyMXONUQSFYXYOEP-UHFFFAOYSA-N
XLogP5.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 17374071
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-ylquinoline-4-carboxamide
CID 2353295
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492
N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123544
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854384
2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate
CID 5079957
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518571
2-(3,4-dimethoxyanilino)-N-(2-phenylethyl)quinoline-4-carboxamide
CID 15990753
2-(2,4-difluorophenyl)sulfanyl-N-[(4-ethylphenyl)methyl]quinoline-4-carboxamide
CID 5218638

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide (CID 3579691) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide is CCc1ccc(Sc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is MXONUQSFYXYOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-4-19-9-12-21(13-10-19)34-27-18-23(22-7-5-6-8-24(22)30-27)28(31)29-16-15-20-11-14-25(32-2)26(17-20)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-ethylphenyl)sulfanylquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 3579691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).