2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide

C23H24N2O3S — CID 3218841

IUPAC2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nc2cc3c(cc2cc1Cc1ccccc1)OCO3
InChIInChI=1S/C23H24N2O3S/c1-23(2,3)25-21(26)13-29-22-17(9-15-7-5-4-6-8-15)10-16-11-19-20(28-14-27-19)12-18(16)24-22/h4-8,10-12H,9,13-14H2,1-3H3,(H,25,26)
InChIKeyCGZMOGIHYFYBQH-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.56
Rot. Bonds5

About 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide

2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide (PubChem CID 3218841) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide
PubChem CID3218841
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nc2cc3c(cc2cc1Cc1ccccc1)OCO3
InChIInChI=1S/C23H24N2O3S/c1-23(2,3)25-21(26)13-29-22-17(9-15-7-5-4-6-8-15)10-16-11-19-20(28-14-27-19)12-18(16)24-22/h4-8,10-12H,9,13-14H2,1-3H3,(H,25,26)
InChIKeyCGZMOGIHYFYBQH-UHFFFAOYSA-N
XLogP4.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide (CID 3218841) is 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1nc2cc3c(cc2cc1Cc1ccccc1)OCO3.
What is the InChIKey of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide?
The InChIKey is CGZMOGIHYFYBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-23(2,3)25-21(26)13-29-22-17(9-15-7-5-4-6-8-15)10-16-11-19-20(28-14-27-19)12-18(16)24-22/h4-8,10-12H,9,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide?
2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide has a molecular weight of 408.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 3218841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).