4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one

C18H13N5OS — CID 6324480

IUPAC4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one
SMILESCc1sc2ncn3nc(-c4cc(=O)[nH]c5ccccc45)nc3c2c1C
InChIInChI=1S/C18H13N5OS/c1-9-10(2)25-18-15(9)17-21-16(22-23(17)8-19-18)12-7-14(24)20-13-6-4-3-5-11(12)13/h3-8H,1-2H3,(H,20,24)
InChIKeyCMYROZYNPHQMTB-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.46
Rot. Bonds1

About 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one

4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one (PubChem CID 6324480) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one
PubChem CID6324480
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one
SMILESCc1sc2ncn3nc(-c4cc(=O)[nH]c5ccccc45)nc3c2c1C
InChIInChI=1S/C18H13N5OS/c1-9-10(2)25-18-15(9)17-21-16(22-23(17)8-19-18)12-7-14(24)20-13-6-4-3-5-11(12)13/h3-8H,1-2H3,(H,20,24)
InChIKeyCMYROZYNPHQMTB-UHFFFAOYSA-N
XLogP3.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one?
The IUPAC name of 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one (CID 6324480) is 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one?
The canonical SMILES for 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one is Cc1sc2ncn3nc(-c4cc(=O)[nH]c5ccccc45)nc3c2c1C.
What is the InChIKey of 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one?
The InChIKey is CMYROZYNPHQMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c1-9-10(2)25-18-15(9)17-21-16(22-23(17)8-19-18)12-7-14(24)20-13-6-4-3-5-11(12)13/h3-8H,1-2H3,(H,20,24).
What are the key properties of 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one?
4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one has a molecular weight of 347.40 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one is sourced from PubChem (CID 6324480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).