S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate

C20H26N2O2S — CID 11233663

IUPACS-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H26N2O2S/c1-15(2)20(24)25-12-8-4-3-5-11-19(23)22-17-13-16-9-6-7-10-18(16)21-14-17/h6-7,9-10,13-15H,3-5,8,11-12H2,1-2H3,(H,22,23)
InChIKeyDYSVZZOHJZDWCG-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.04
Rot. Bonds9

About S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate

S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate (PubChem CID 11233663) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate
PubChem CID11233663
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameS-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H26N2O2S/c1-15(2)20(24)25-12-8-4-3-5-11-19(23)22-17-13-16-9-6-7-10-18(16)21-14-17/h6-7,9-10,13-15H,3-5,8,11-12H2,1-2H3,(H,22,23)
InChIKeyDYSVZZOHJZDWCG-UHFFFAOYSA-N
XLogP5.04
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-(quinolin-3-yl)benzamide
CID 1860395
4-propyl-N-quinolin-3-ylbenzamide
CID 4298023
4-nonyl-N-quinolin-3-ylbenzamide
CID 4375060
N-quinolin-3-yl-7-sulfanylheptanamide
CID 10379373
(2S)-8-oxo-2-[3-(piperidin-1-yl)propanamido]-N-(quinolin-3-yl)nonanamide
CID 25023792
N-(quinolin-8-yl)-6-(sulfamoylamino)hexanamide
CID 25216936
N-(quinolin-6-yl)-6-(sulfamoylamino)hexanamide
CID 25216938
4-[methyl(octyl)amino]-N-quinolin-3-ylbenzamide
CID 44450313
4-[hexyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 44450322
4-[butyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 44450336
4-hexyl-N-quinolin-3-ylbenzamide
CID 44450347
N-(quinolin-3-yl)-6-(sulfamoylamino)hexanamide
CID 44591342

Frequently Asked Questions

What is the IUPAC name of S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate?
The IUPAC name of S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate (CID 11233663) is S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate.
What is the SMILES notation for S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate?
The canonical SMILES for S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCCCC(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate?
The InChIKey is DYSVZZOHJZDWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-15(2)20(24)25-12-8-4-3-5-11-19(23)22-17-13-16-9-6-7-10-18(16)21-14-17/h6-7,9-10,13-15H,3-5,8,11-12H2,1-2H3,(H,22,23).
What are the key properties of S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate?
S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate has a molecular weight of 358.51 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[7-oxo-7-(quinolin-3-ylamino)heptyl] 2-methylpropanethioate is sourced from PubChem (CID 11233663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).