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

C9H7ClN4O3S — CID 142642156

IUPAC12-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
SMILESCOc1cnc2sc3c(=O)[nH]c(=O)[nH]c3c2n1.Cl
InChIInChI=1S/C9H6N4O3S.ClH/c1-16-3-2-10-8-5(11-3)4-6(17-8)7(14)13-9(15)12-4;/h2H,1H3,(H2,12,13,14,15);1H
InChIKeyRMWBRIPBCBEVSK-UHFFFAOYSA-N
MW286.70 g/mol
LogP0.65
Rot. Bonds1

About 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

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 (PubChem CID 142642156) has the molecular formula C9H7ClN4O3S and a molecular weight of 286.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID142642156
Molecular FormulaC9H7ClN4O3S
Molecular Weight286.70 g/mol
Exact Mass285.99
IUPAC Name12-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
SMILESCOc1cnc2sc3c(=O)[nH]c(=O)[nH]c3c2n1.Cl
InChIInChI=1S/C9H6N4O3S.ClH/c1-16-3-2-10-8-5(11-3)4-6(17-8)7(14)13-9(15)12-4;/h2H,1H3,(H2,12,13,14,15);1H
InChIKeyRMWBRIPBCBEVSK-UHFFFAOYSA-N
XLogP0.65
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
CID 142642104
6-methoxy-3H-pteridin-4-one
CID 135742619
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
3-methoxyphenanthro[9,10-b]pyrazine;4H-phenanthro[9,10-b]pyrazin-3-one;pyridine;hydrochloride
CID 158700382
2-methoxy-6H-pyrido[3,4-b]pyrazin-5-one
CID 122435153
11-propan-2-yl-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 42578402
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
ethane;7-methoxy-8-methyl-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 166534222
5-methoxy-2H-triazolo[4,5-b]pyrazine
CID 146482367
4-methoxy-1,5-dihydropyrimido[5,4-d]pyrimidine-2,6,8-trione
CID 123748347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc2sc3c(=O)[nH]c(=O)[nH]c3c2n1.Cl.
What is the InChIKey of 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?
The InChIKey is RMWBRIPBCBEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3S.ClH/c1-16-3-2-10-8-5(11-3)4-6(17-8)7(14)13-9(15)12-4;/h2H,1H3,(H2,12,13,14,15);1H.
What are the key properties of 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?
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 has a molecular weight of 286.70 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142642156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).