butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate

C18H22N2O3S — CID 661023

IUPACbutyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H22N2O3S/c1-4-5-6-23-16(22)11-24-17-12(10-19)7-13-14(20-17)8-18(2,3)9-15(13)21/h7H,4-6,8-9,11H2,1-3H3
InChIKeyAMUOCXTWVRMFSX-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.54
Rot. Bonds6

About butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate

butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate (PubChem CID 661023) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate
PubChem CID661023
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namebutyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H22N2O3S/c1-4-5-6-23-16(22)11-24-17-12(10-19)7-13-14(20-17)8-18(2,3)9-15(13)21/h7H,4-6,8-9,11H2,1-3H3
InChIKeyAMUOCXTWVRMFSX-UHFFFAOYSA-N
XLogP3.54
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate (CID 661023) is butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2.
What is the InChIKey of butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate?
The InChIKey is AMUOCXTWVRMFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-5-6-23-16(22)11-24-17-12(10-19)7-13-14(20-17)8-18(2,3)9-15(13)21/h7H,4-6,8-9,11H2,1-3H3.
What are the key properties of butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate?
butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate has a molecular weight of 346.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 661023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).