3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

C17H17N3O2S2 — CID 46884709

IUPAC3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIInChI=1S/C17H17N3O2S2/c1-23-17-15(24(21,22)13-8-3-2-4-9-13)16-18-14-10-6-5-7-12(14)11-20(16)19-17/h2-4,8-9,11H,5-7,10H2,1H3
InChIKeyLVYXOTAIHBHCBG-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.16
Rot. Bonds3

About 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (PubChem CID 46884709) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
PubChem CID46884709
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIInChI=1S/C17H17N3O2S2/c1-23-17-15(24(21,22)13-8-3-2-4-9-13)16-18-14-10-6-5-7-12(14)11-20(16)19-17/h2-4,8-9,11H,5-7,10H2,1H3
InChIKeyLVYXOTAIHBHCBG-UHFFFAOYSA-N
XLogP3.16
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (CID 46884709) is 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The canonical SMILES for 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3.
What is the InChIKey of 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The InChIKey is LVYXOTAIHBHCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-23-17-15(24(21,22)13-8-3-2-4-9-13)16-18-14-10-6-5-7-12(14)11-20(16)19-17/h2-4,8-9,11H,5-7,10H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline has a molecular weight of 359.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is sourced from PubChem (CID 46884709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).