2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline

C37H38N2O3S2 — CID 159618561

IUPAC2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline
SMILESCc1ccc2cccc(CCc3ccc(C)s3)c2n1.Cc1ccc2cccc(CS(=O)(=O)c3ccc(OC(C)C)cc3)c2n1
InChIInChI=1S/C20H21NO3S.C17H17NS/c1-14(2)24-18-9-11-19(12-10-18)25(22,23)13-17-6-4-5-16-8-7-15(3)21-20(16)17;1-12-6-8-14-4-3-5-15(17(14)18-12)9-11-16-10-7-13(2)19-16/h4-12,14H,13H2,1-3H3;3-8,10H,9,11H2,1-2H3
InChIKeyMNPFXTPCWQJSEP-UHFFFAOYSA-N
MW622.86 g/mol
LogP9.00
Rot. Bonds8

About 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline

2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline (PubChem CID 159618561) has the molecular formula C37H38N2O3S2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline.

Molecular Properties

Compound Name2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline
PubChem CID159618561
Molecular FormulaC37H38N2O3S2
Molecular Weight622.86 g/mol
Exact Mass622.23
IUPAC Name2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline
SMILESCc1ccc2cccc(CCc3ccc(C)s3)c2n1.Cc1ccc2cccc(CS(=O)(=O)c3ccc(OC(C)C)cc3)c2n1
InChIInChI=1S/C20H21NO3S.C17H17NS/c1-14(2)24-18-9-11-19(12-10-18)25(22,23)13-17-6-4-5-16-8-7-15(3)21-20(16)17;1-12-6-8-14-4-3-5-15(17(14)18-12)9-11-16-10-7-13(2)19-16/h4-12,14H,13H2,1-3H3;3-8,10H,9,11H2,1-2H3
InChIKeyMNPFXTPCWQJSEP-UHFFFAOYSA-N
XLogP9.00
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline?
The IUPAC name of 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline (CID 159618561) is 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline.
What is the SMILES notation for 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline?
The canonical SMILES for 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline is Cc1ccc2cccc(CCc3ccc(C)s3)c2n1.Cc1ccc2cccc(CS(=O)(=O)c3ccc(OC(C)C)cc3)c2n1.
What is the InChIKey of 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline?
The InChIKey is MNPFXTPCWQJSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S.C17H17NS/c1-14(2)24-18-9-11-19(12-10-18)25(22,23)13-17-6-4-5-16-8-7-15(3)21-20(16)17;1-12-6-8-14-4-3-5-15(17(14)18-12)9-11-16-10-7-13(2)19-16/h4-12,14H,13H2,1-3H3;3-8,10H,9,11H2,1-2H3.
What are the key properties of 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline?
2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline has a molecular weight of 622.86 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[2-(5-methylthiophen-2-yl)ethyl]quinoline;2-methyl-8-[(4-propan-2-yloxyphenyl)sulfonylmethyl]quinoline is sourced from PubChem (CID 159618561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).