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

C20H23N3O2S — CID 24792499

IUPAC2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)c1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)14-5-6-18-15(8-14)9-16(10-21)20(23-18)26-12-19(24)22-11-17-4-3-7-25-17/h5-6,8-9,13,17H,3-4,7,11-12H2,1-2H3,(H,22,24)
InChIKeyPVJTWQCZQKEYPS-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.62
Rot. Bonds6

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

2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 24792499) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID24792499
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)c1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)14-5-6-18-15(8-14)9-16(10-21)20(23-18)26-12-19(24)22-11-17-4-3-7-25-17/h5-6,8-9,13,17H,3-4,7,11-12H2,1-2H3,(H,22,24)
InChIKeyPVJTWQCZQKEYPS-UHFFFAOYSA-N
XLogP3.62
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 24792499) is 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is CC(C)c1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is PVJTWQCZQKEYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(2)14-5-6-18-15(8-14)9-16(10-21)20(23-18)26-12-19(24)22-11-17-4-3-7-25-17/h5-6,8-9,13,17H,3-4,7,11-12H2,1-2H3,(H,22,24).
What are the key properties of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 369.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 24792499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).