(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone

C15H15N3OS — CID 156609967

IUPAC(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
SMILESCc1ncc2c(n1)CC1CCC2N1C(=O)c1cccs1
InChIInChI=1S/C15H15N3OS/c1-9-16-8-11-12(17-9)7-10-4-5-13(11)18(10)15(19)14-3-2-6-20-14/h2-3,6,8,10,13H,4-5,7H2,1H3
InChIKeyNSVGOYONYTUEDQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.75
Rot. Bonds1

About (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone

(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone (PubChem CID 156609967) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
PubChem CID156609967
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
SMILESCc1ncc2c(n1)CC1CCC2N1C(=O)c1cccs1
InChIInChI=1S/C15H15N3OS/c1-9-16-8-11-12(17-9)7-10-4-5-13(11)18(10)15(19)14-3-2-6-20-14/h2-3,6,8,10,13H,4-5,7H2,1H3
InChIKeyNSVGOYONYTUEDQ-UHFFFAOYSA-N
XLogP2.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1-piperazinyl]pyrimidine
CID 1244298
2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-3-ylcarbonyl)piperazin-1-yl]pyrimidine
CID 3240370
[6-(4-Methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
CID 52919302
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-thiophen-2-ylmethanone
CID 110196742
Rel-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL](3-methyl-2-thienyl)methanone
CID 110196748
Rel-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL](3-thienyl)methanone
CID 110196763
Rel-(2,4-dimethyl-1,3-thiazol-5-YL)[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]methanone
CID 110876506
US10227336, Example 13
CID 121314226
4-(5H-thieno[3',2':5,6]thiino[4,3-d]pyrimidin-2-yl)benzamide
CID 2739717
N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-thiophenecarboxamide
CID 45247131
N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-1,8-naphthyridine-2-carboxamide
CID 50952007
{3-[2-(4-Fluorophenyl)-4-pyrimidinyl]piperidino}(2-thienyl)methanone
CID 53137681

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone?
The IUPAC name of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone (CID 156609967) is (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone is Cc1ncc2c(n1)CC1CCC2N1C(=O)c1cccs1.
What is the InChIKey of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone?
The InChIKey is NSVGOYONYTUEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9-16-8-11-12(17-9)7-10-4-5-13(11)18(10)15(19)14-3-2-6-20-14/h2-3,6,8,10,13H,4-5,7H2,1H3.
What are the key properties of (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone?
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone has a molecular weight of 285.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 156609967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).