8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

C16H17N3O2S — CID 162799693

IUPAC8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2OC2CN(Cc3cccs3)CC21
InChIInChI=1S/C16H17N3O2S/c1-18-13-9-19(8-11-4-3-7-22-11)10-14(13)21-15-12(16(18)20)5-2-6-17-15/h2-7,13-14H,8-10H2,1H3
InChIKeyLGQMCKYPQBLJRG-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.86
Rot. Bonds2

About 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (PubChem CID 162799693) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.

Molecular Properties

Compound Name8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
PubChem CID162799693
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2OC2CN(Cc3cccs3)CC21
InChIInChI=1S/C16H17N3O2S/c1-18-13-9-19(8-11-4-3-7-22-11)10-14(13)21-15-12(16(18)20)5-2-6-17-15/h2-7,13-14H,8-10H2,1H3
InChIKeyLGQMCKYPQBLJRG-UHFFFAOYSA-N
XLogP1.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The IUPAC name of 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (CID 162799693) is 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.
What is the SMILES notation for 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The canonical SMILES for 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is CN1C(=O)c2cccnc2OC2CN(Cc3cccs3)CC21.
What is the InChIKey of 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The InChIKey is LGQMCKYPQBLJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-18-13-9-19(8-11-4-3-7-22-11)10-14(13)21-15-12(16(18)20)5-2-6-17-15/h2-7,13-14H,8-10H2,1H3.
What are the key properties of 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one has a molecular weight of 315.40 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is sourced from PubChem (CID 162799693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).