11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C10H7N3OS — CID 135453712

IUPAC11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc2c(n1)sc1c(=O)[nH]cnc12
InChIInChI=1S/C10H7N3OS/c1-5-2-3-6-7-8(15-10(6)13-5)9(14)12-4-11-7/h2-4H,1H3,(H,11,12,14)
InChIKeyGDMPYBFFQIZIHQ-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.84
Rot. Bonds

About 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135453712) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135453712
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc2c(n1)sc1c(=O)[nH]cnc12
InChIInChI=1S/C10H7N3OS/c1-5-2-3-6-7-8(15-10(6)13-5)9(14)12-4-11-7/h2-4H,1H3,(H,11,12,14)
InChIKeyGDMPYBFFQIZIHQ-UHFFFAOYSA-N
XLogP1.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 155264596
10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one
CID 142528425
11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 42647869
11-morpholin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 135692645
11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 135654311
5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 23606309
5-methoxy-4-(6-methyl-3-pyridinyl)-1H-pyrimidin-6-one
CID 136692798
11,13-dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 142344461
11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135407581
6,8-dimethyl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135783855
7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 135416680
5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one
CID 23856351

Frequently Asked Questions

What is the IUPAC name of 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135453712) is 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc2c(n1)sc1c(=O)[nH]cnc12.
What is the InChIKey of 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is GDMPYBFFQIZIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c1-5-2-3-6-7-8(15-10(6)13-5)9(14)12-4-11-7/h2-4H,1H3,(H,11,12,14).
What are the key properties of 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 217.25 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135453712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).