6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate

C21H29NO3S — CID 171454510

IUPAC6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCSc1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C21H29NO3S/c1-4-16(2)21(24)25-13-9-5-6-10-14-26-19-15-20(23)22(3)18-12-8-7-11-17(18)19/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3
InChIKeyTXBZYSHXIAWYAT-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.78
Rot. Bonds10

About 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate

6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate (PubChem CID 171454510) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate
PubChem CID171454510
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCSc1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C21H29NO3S/c1-4-16(2)21(24)25-13-9-5-6-10-14-26-19-15-20(23)22(3)18-12-8-7-11-17(18)19/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3
InChIKeyTXBZYSHXIAWYAT-UHFFFAOYSA-N
XLogP4.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate
CID 164525442
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
CID 167114857
8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate
CID 164525243
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate
CID 171454498
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55785647
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
CID 3236948
1-methyl-4-(4-methylphenyl)sulfanylquinolin-2-one
CID 46926579
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
pentyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetate
CID 54704266
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
CID 56689381

Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate?
The IUPAC name of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate (CID 171454510) is 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate.
What is the SMILES notation for 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate?
The canonical SMILES for 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCSc1cc(=O)n(C)c2ccccc12.
What is the InChIKey of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate?
The InChIKey is TXBZYSHXIAWYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-4-16(2)21(24)25-13-9-5-6-10-14-26-19-15-20(23)22(3)18-12-8-7-11-17(18)19/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate?
6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate has a molecular weight of 375.53 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate is sourced from PubChem (CID 171454510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).