2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C19H21N3O3S — CID 3212264

IUPAC2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-24-15-5-6-17-13(9-15)8-14(10-20)19(22-17)26-12-18(23)21-11-16-4-3-7-25-16/h5-6,8-9,16H,2-4,7,11-12H2,1H3,(H,21,23)
InChIKeyTVQHZGJBXYHIHR-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.89
Rot. Bonds7

About 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3212264) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3212264
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-24-15-5-6-17-13(9-15)8-14(10-20)19(22-17)26-12-18(23)21-11-16-4-3-7-25-16/h5-6,8-9,16H,2-4,7,11-12H2,1H3,(H,21,23)
InChIKeyTVQHZGJBXYHIHR-UHFFFAOYSA-N
XLogP2.89
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3212264) is 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is CCOc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is TVQHZGJBXYHIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-24-15-5-6-17-13(9-15)8-14(10-20)19(22-17)26-12-18(23)21-11-16-4-3-7-25-16/h5-6,8-9,16H,2-4,7,11-12H2,1H3,(H,21,23).
What are the key properties of 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 371.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3212264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).