3-butyl-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

C17H15N5O2S — CID 161251991

IUPAC3-butyl-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
SMILESCCCCn1c(=O)[nH]c(=O)c2sc3ncc(-c4cccnc4)nc3c21
InChIInChI=1S/C17H15N5O2S/c1-2-3-7-22-13-12-16(25-14(13)15(23)21-17(22)24)19-9-11(20-12)10-5-4-6-18-8-10/h4-6,8-9H,2-3,7H2,1H3,(H,21,23,24)
InChIKeyVBJSZKBTEOFLFX-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.56
Rot. Bonds4

About 3-butyl-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

3-butyl-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 (PubChem CID 161251991) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 3-butyl-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.

Molecular Properties

Compound Name3-butyl-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
PubChem CID161251991
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name3-butyl-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
SMILESCCCCn1c(=O)[nH]c(=O)c2sc3ncc(-c4cccnc4)nc3c21
InChIInChI=1S/C17H15N5O2S/c1-2-3-7-22-13-12-16(25-14(13)15(23)21-17(22)24)19-9-11(20-12)10-5-4-6-18-8-10/h4-6,8-9H,2-3,7H2,1H3,(H,21,23,24)
InChIKeyVBJSZKBTEOFLFX-UHFFFAOYSA-N
XLogP2.56
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-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?
The IUPAC name of 3-butyl-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 (CID 161251991) is 3-butyl-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.
What is the SMILES notation for 3-butyl-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?
The canonical SMILES for 3-butyl-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 is CCCCn1c(=O)[nH]c(=O)c2sc3ncc(-c4cccnc4)nc3c21.
What is the InChIKey of 3-butyl-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?
The InChIKey is VBJSZKBTEOFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-2-3-7-22-13-12-16(25-14(13)15(23)21-17(22)24)19-9-11(20-12)10-5-4-6-18-8-10/h4-6,8-9H,2-3,7H2,1H3,(H,21,23,24).
What are the key properties of 3-butyl-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?
3-butyl-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 has a molecular weight of 353.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-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 is sourced from PubChem (CID 161251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).