2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one

C24H17ClN4O3S — CID 171514455

IUPAC2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one
SMILESCc1ncccc1-n1c(=O)c2nc(Sc3ccc4c(c3)OCO4)n(C)c2c2ccc(Cl)cc21
InChIInChI=1S/C24H17ClN4O3S/c1-13-17(4-3-9-26-13)29-18-10-14(25)5-7-16(18)22-21(23(29)30)27-24(28(22)2)33-15-6-8-19-20(11-15)32-12-31-19/h3-11H,12H2,1-2H3
InChIKeyYJPKMFJAFAETTH-UHFFFAOYSA-N
MW476.95 g/mol
LogP5.11
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one

2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one (PubChem CID 171514455) has the molecular formula C24H17ClN4O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one
PubChem CID171514455
Molecular FormulaC24H17ClN4O3S
Molecular Weight476.95 g/mol
Exact Mass476.07
IUPAC Name2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one
SMILESCc1ncccc1-n1c(=O)c2nc(Sc3ccc4c(c3)OCO4)n(C)c2c2ccc(Cl)cc21
InChIInChI=1S/C24H17ClN4O3S/c1-13-17(4-3-9-26-13)29-18-10-14(25)5-7-16(18)22-21(23(29)30)27-24(28(22)2)33-15-6-8-19-20(11-15)32-12-31-19/h3-11H,12H2,1-2H3
InChIKeyYJPKMFJAFAETTH-UHFFFAOYSA-N
XLogP5.11
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.95
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one (CID 171514455) is 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one is Cc1ncccc1-n1c(=O)c2nc(Sc3ccc4c(c3)OCO4)n(C)c2c2ccc(Cl)cc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one?
The InChIKey is YJPKMFJAFAETTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O3S/c1-13-17(4-3-9-26-13)29-18-10-14(25)5-7-16(18)22-21(23(29)30)27-24(28(22)2)33-15-6-8-19-20(11-15)32-12-31-19/h3-11H,12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one?
2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one has a molecular weight of 476.95 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfanyl)-7-chloro-1-methyl-5-(2-methyl-3-pyridinyl)imidazo[4,5-c]quinolin-4-one is sourced from PubChem (CID 171514455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).