12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride

C13H9Cl2N5O2S — CID 142642130

IUPAC12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(=O)c2sc3ncc(-c4cccnc4)nc3c2[nH]1
InChIInChI=1S/C13H7N5O2S.2ClH/c19-11-10-8(17-13(20)18-11)9-12(21-10)15-5-7(16-9)6-2-1-3-14-4-6;;/h1-5H,(H2,17,18,19,20);2*1H
InChIKeyBDDCBTJICAMDHK-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.13
Rot. Bonds1

About 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride

12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride (PubChem CID 142642130) has the molecular formula C13H9Cl2N5O2S and a molecular weight of 370.22 g/mol. Its IUPAC name is 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride.

Molecular Properties

Compound Name12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride
PubChem CID142642130
Molecular FormulaC13H9Cl2N5O2S
Molecular Weight370.22 g/mol
Exact Mass368.99
IUPAC Name12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(=O)c2sc3ncc(-c4cccnc4)nc3c2[nH]1
InChIInChI=1S/C13H7N5O2S.2ClH/c19-11-10-8(17-13(20)18-11)9-12(21-10)15-5-7(16-9)6-2-1-3-14-4-6;;/h1-5H,(H2,17,18,19,20);2*1H
InChIKeyBDDCBTJICAMDHK-UHFFFAOYSA-N
XLogP2.13
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride with MolForge

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Related Compounds

3-Amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 766178
7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 139578266
7-Methyl-2-pyridin-2-yl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660442
2-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 1252847
3-amino-6-methyl-N-(4-pyridyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914319
3-amino-N-phenyl-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide
CID 930180
6-Hydroxy-11-(pyridin-4-yl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 1005422
7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 168272290
7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 155561034
US10000507, Example 7
CID 117901662
US10000507, Example 6
CID 117901740
3-Ureido-thieno[2,3-b]pyridine-2-carboxylic acid amide
CID 11658724

Frequently Asked Questions

What is the IUPAC name of 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
The IUPAC name of 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride (CID 142642130) is 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride.
What is the SMILES notation for 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
The canonical SMILES for 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride is Cl.Cl.O=c1[nH]c(=O)c2sc3ncc(-c4cccnc4)nc3c2[nH]1.
What is the InChIKey of 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
The InChIKey is BDDCBTJICAMDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O2S.2ClH/c19-11-10-8(17-13(20)18-11)9-12(21-10)15-5-7(16-9)6-2-1-3-14-4-6;;/h1-5H,(H2,17,18,19,20);2*1H.
What are the key properties of 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride has a molecular weight of 370.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride is sourced from PubChem (CID 142642130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).