12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C10H7N3O3S — CID 142642110

IUPAC12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cnc2sc3c(=O)[nH]c(=O)[nH]c3c2c1
InChIInChI=1S/C10H7N3O3S/c1-16-4-2-5-6-7(17-9(5)11-3-4)8(14)13-10(15)12-6/h2-3H,1H3,(H2,12,13,14,15)
InChIKeyRYRPNQCHKOPHKV-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.83
Rot. Bonds1

About 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 142642110) has the molecular formula C10H7N3O3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID142642110
Molecular FormulaC10H7N3O3S
Molecular Weight249.25 g/mol
Exact Mass249.02
IUPAC Name12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cnc2sc3c(=O)[nH]c(=O)[nH]c3c2c1
InChIInChI=1S/C10H7N3O3S/c1-16-4-2-5-6-7(17-9(5)11-3-4)8(14)13-10(15)12-6/h2-3H,1H3,(H2,12,13,14,15)
InChIKeyRYRPNQCHKOPHKV-UHFFFAOYSA-N
XLogP0.83
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

12-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
CID 142642156
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-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 176994817
ethane;7-methoxy-8-methyl-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 166534222
6-methoxy-1H-quinazoline-2,4-dione;hydrochloride
CID 139789837
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 21308925
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
3-methoxythieno[3,4-b]pyridine-5,7-diamine
CID 163198649
11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11632855
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427
13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11494754
7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one
CID 121455242

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 142642110) is 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1cnc2sc3c(=O)[nH]c(=O)[nH]c3c2c1.
What is the InChIKey of 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is RYRPNQCHKOPHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3S/c1-16-4-2-5-6-7(17-9(5)11-3-4)8(14)13-10(15)12-6/h2-3H,1H3,(H2,12,13,14,15).
What are the key properties of 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 249.25 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 142642110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).