12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C20H18N4OS — CID 10981316

IUPAC12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4cccs4)cn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H18N4OS/c25-20-22-16-8-9-23(11-14-5-2-1-3-6-14)12-15(16)19-21-17(13-24(19)20)18-7-4-10-26-18/h1-7,10,13H,8-9,11-12H2,(H,22,25)
InChIKeyQAXYGVUMRWGFSV-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.31
Rot. Bonds3

About 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10981316) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10981316
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4cccs4)cn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H18N4OS/c25-20-22-16-8-9-23(11-14-5-2-1-3-6-14)12-15(16)19-21-17(13-24(19)20)18-7-4-10-26-18/h1-7,10,13H,8-9,11-12H2,(H,22,25)
InChIKeyQAXYGVUMRWGFSV-UHFFFAOYSA-N
XLogP3.31
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10981316) is 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4cccs4)cn13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is QAXYGVUMRWGFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-20-22-16-8-9-23(11-14-5-2-1-3-6-14)12-15(16)19-21-17(13-24(19)20)18-7-4-10-26-18/h1-7,10,13H,8-9,11-12H2,(H,22,25).
What are the key properties of 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 362.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-thiophen-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10981316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).