4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide

C22H20N6O2S — CID 135998693

IUPAC4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20N6O2S/c1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h2-5,10-12,14H,6-9H2,1H3,(H,26,27)
InChIKeyUJRKASBMOUCINB-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.42
Rot. Bonds2

About 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide

4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (PubChem CID 135998693) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
PubChem CID135998693
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20N6O2S/c1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h2-5,10-12,14H,6-9H2,1H3,(H,26,27)
InChIKeyUJRKASBMOUCINB-UHFFFAOYSA-N
XLogP3.42
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (CID 135998693) is 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The InChIKey is UJRKASBMOUCINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h2-5,10-12,14H,6-9H2,1H3,(H,26,27).
What are the key properties of 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide has a molecular weight of 432.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is sourced from PubChem (CID 135998693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).