4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one

C13H15N3OS — CID 12724294

IUPAC4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
SMILESCC1CCc2sc3c(c2C1)CN1CC(=O)NC1=N3
InChIInChI=1S/C13H15N3OS/c1-7-2-3-10-8(4-7)9-5-16-6-11(17)14-13(16)15-12(9)18-10/h7H,2-6H2,1H3,(H,14,15,17)
InChIKeyLPFDNESPYMKQFL-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.81
Rot. Bonds

About 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one

4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one (PubChem CID 12724294) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one.

Molecular Properties

Compound Name4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
PubChem CID12724294
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
SMILESCC1CCc2sc3c(c2C1)CN1CC(=O)NC1=N3
InChIInChI=1S/C13H15N3OS/c1-7-2-3-10-8(4-7)9-5-16-6-11(17)14-13(16)15-12(9)18-10/h7H,2-6H2,1H3,(H,14,15,17)
InChIKeyLPFDNESPYMKQFL-UHFFFAOYSA-N
XLogP1.81
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
CID 12724306
4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride
CID 12724321
6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one
CID 91098982
(7S)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one
CID 733163
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 2944829
(7R)-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733644
(7R)-7-methyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 706081
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
CID 821994
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
The IUPAC name of 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one (CID 12724294) is 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one.
What is the SMILES notation for 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
The canonical SMILES for 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one is CC1CCc2sc3c(c2C1)CN1CC(=O)NC1=N3.
What is the InChIKey of 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
The InChIKey is LPFDNESPYMKQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-7-2-3-10-8(4-7)9-5-16-6-11(17)14-13(16)15-12(9)18-10/h7H,2-6H2,1H3,(H,14,15,17).
What are the key properties of 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one has a molecular weight of 261.35 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one is sourced from PubChem (CID 12724294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).