N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide

C21H17N3O3S — CID 1450278

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C21H17N3O3S/c1-12-5-13(2)16-7-14(9-22)21(24-17(16)6-12)28-10-20(25)23-15-3-4-18-19(8-15)27-11-26-18/h3-8H,10-11H2,1-2H3,(H,23,25)
InChIKeyVWUQPKRDRXGCTG-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.18
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 1450278) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide
PubChem CID1450278
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C21H17N3O3S/c1-12-5-13(2)16-7-14(9-22)21(24-17(16)6-12)28-10-20(25)23-15-3-4-18-19(8-15)27-11-26-18/h3-8H,10-11H2,1-2H3,(H,23,25)
InChIKeyVWUQPKRDRXGCTG-UHFFFAOYSA-N
XLogP4.18
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide (CID 1450278) is N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide is Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is VWUQPKRDRXGCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-5-13(2)16-7-14(9-22)21(24-17(16)6-12)28-10-20(25)23-15-3-4-18-19(8-15)27-11-26-18/h3-8H,10-11H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 391.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1450278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).