5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H18N4OS — CID 95800622

IUPAC5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(C4CC4)[nH]n13)CN(Cc1ccsc1)CC2
InChIInChI=1S/C17H18N4OS/c22-17-13-3-5-20(8-11-4-6-23-10-11)9-15(13)18-16-7-14(12-1-2-12)19-21(16)17/h4,6-7,10,12,19H,1-3,5,8-9H2
InChIKeyUNGAWLVXXDHLMI-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.52
Rot. Bonds3

About 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 95800622) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID95800622
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(C4CC4)[nH]n13)CN(Cc1ccsc1)CC2
InChIInChI=1S/C17H18N4OS/c22-17-13-3-5-20(8-11-4-6-23-10-11)9-15(13)18-16-7-14(12-1-2-12)19-21(16)17/h4,6-7,10,12,19H,1-3,5,8-9H2
InChIKeyUNGAWLVXXDHLMI-UHFFFAOYSA-N
XLogP2.52
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 95800622) is 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(C4CC4)[nH]n13)CN(Cc1ccsc1)CC2.
What is the InChIKey of 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is UNGAWLVXXDHLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-17-13-3-5-20(8-11-4-6-23-10-11)9-15(13)18-16-7-14(12-1-2-12)19-21(16)17/h4,6-7,10,12,19H,1-3,5,8-9H2.
What are the key properties of 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 326.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 95800622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).