12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C15H15N3OS2 — CID 92578389

IUPAC12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sccc2nc2n1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C15H15N3OS2/c19-15-14-12(3-8-21-14)16-13-1-4-17(5-6-18(13)15)9-11-2-7-20-10-11/h2-3,7-8,10H,1,4-6,9H2
InChIKeyRHUNZEMCDDCBHQ-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.58
Rot. Bonds2

About 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 92578389) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID92578389
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sccc2nc2n1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C15H15N3OS2/c19-15-14-12(3-8-21-14)16-13-1-4-17(5-6-18(13)15)9-11-2-7-20-10-11/h2-3,7-8,10H,1,4-6,9H2
InChIKeyRHUNZEMCDDCBHQ-UHFFFAOYSA-N
XLogP2.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 92578389) is 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is O=c1c2sccc2nc2n1CCN(Cc1ccsc1)CC2.
What is the InChIKey of 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is RHUNZEMCDDCBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c19-15-14-12(3-8-21-14)16-13-1-4-17(5-6-18(13)15)9-11-2-7-20-10-11/h2-3,7-8,10H,1,4-6,9H2.
What are the key properties of 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 317.44 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 92578389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).