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

C22H19N5O2S — CID 135998705

IUPAC4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C22H19N5O2S/c28-30(29)9-6-14(7-10-30)20-17-5-8-23-21(17)27-22(26-20)18(13-25-27)16-11-15-3-1-2-4-19(15)24-12-16/h1-5,8,11-14,23H,6-7,9-10H2
InChIKeyDMEJCPJFAZSAFM-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.72
Rot. Bonds2

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

4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (PubChem CID 135998705) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
PubChem CID135998705
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C22H19N5O2S/c28-30(29)9-6-14(7-10-30)20-17-5-8-23-21(17)27-22(26-20)18(13-25-27)16-11-15-3-1-2-4-19(15)24-12-16/h1-5,8,11-14,23H,6-7,9-10H2
InChIKeyDMEJCPJFAZSAFM-UHFFFAOYSA-N
XLogP3.72
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (CID 135998705) is 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is O=S1(=O)CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c3[nH]ccc23)CC1.
What is the InChIKey of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The InChIKey is DMEJCPJFAZSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-30(29)9-6-14(7-10-30)20-17-5-8-23-21(17)27-22(26-20)18(13-25-27)16-11-15-3-1-2-4-19(15)24-12-16/h1-5,8,11-14,23H,6-7,9-10H2.
What are the key properties of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide has a molecular weight of 417.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is sourced from PubChem (CID 135998705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).