4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C13H7N5OS — CID 137108434

IUPAC4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESO=c1[nH]c(-c2cccnc2)nc2c1sc1nccnc12
InChIInChI=1S/C13H7N5OS/c19-12-10-8(9-13(20-10)16-5-4-15-9)17-11(18-12)7-2-1-3-14-6-7/h1-6H,(H,17,18,19)
InChIKeyBSDUKOOEQUUYRI-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.99
Rot. Bonds1

About 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 137108434) has the molecular formula C13H7N5OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID137108434
Molecular FormulaC13H7N5OS
Molecular Weight281.30 g/mol
Exact Mass281.04
IUPAC Name4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESO=c1[nH]c(-c2cccnc2)nc2c1sc1nccnc12
InChIInChI=1S/C13H7N5OS/c19-12-10-8(9-13(20-10)16-5-4-15-9)17-11(18-12)7-2-1-3-14-6-7/h1-6H,(H,17,18,19)
InChIKeyBSDUKOOEQUUYRI-UHFFFAOYSA-N
XLogP1.99
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

3-Amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 766178
3-amino-N-(2-fluorophenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide
CID 1962617
13-(2-Methylprop-2-enylamino)-5-pyridin-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 54580945
13-(Dimethylamino)-5-pyridin-3-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 57559552
7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 139578266
7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 145958090
8-Thia-3,5,10-triazatricyclo(7.4.0.0,2,7)trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 135463585
2-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 1252847
2-chloro-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-3-carboxamide
CID 7087626
6-chloro-N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)nicotinamide
CID 7087630
2-chloro-N-[3-(2-thiazolo[5,4-b]pyridinyl)phenyl]-3-pyridinecarboxamide
CID 7087637
3-amino-6-methyl-N-(4-pyridyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914319

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 137108434) is 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is O=c1[nH]c(-c2cccnc2)nc2c1sc1nccnc12.
What is the InChIKey of 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is BSDUKOOEQUUYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5OS/c19-12-10-8(9-13(20-10)16-5-4-15-9)17-11(18-12)7-2-1-3-14-6-7/h1-6H,(H,17,18,19).
What are the key properties of 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 281.30 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 137108434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).