6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one

C17H17N3OS2 — CID 2819893

IUPAC6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one
SMILESCSc1c2c(nc3cc(-c4cccs4)nn13)CC(C)(C)CC2=O
InChIInChI=1S/C17H17N3OS2/c1-17(2)8-11-15(12(21)9-17)16(22-3)20-14(18-11)7-10(19-20)13-5-4-6-23-13/h4-7H,8-9H2,1-3H3
InChIKeyOOJCKJNCHHYZEY-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.33
Rot. Bonds2

About 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 2819893) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID2819893
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one
SMILESCSc1c2c(nc3cc(-c4cccs4)nn13)CC(C)(C)CC2=O
InChIInChI=1S/C17H17N3OS2/c1-17(2)8-11-15(12(21)9-17)16(22-3)20-14(18-11)7-10(19-20)13-5-4-6-23-13/h4-7H,8-9H2,1-3H3
InChIKeyOOJCKJNCHHYZEY-UHFFFAOYSA-N
XLogP4.33
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one (CID 2819893) is 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one is CSc1c2c(nc3cc(-c4cccs4)nn13)CC(C)(C)CC2=O.
What is the InChIKey of 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is OOJCKJNCHHYZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-17(2)8-11-15(12(21)9-17)16(22-3)20-14(18-11)7-10(19-20)13-5-4-6-23-13/h4-7H,8-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 343.48 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-methylsulfanyl-2-thiophen-2-yl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2819893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).