5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C23H22N6S — CID 58266315

IUPAC5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCCN1CCc2sc(-c3cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c4c3)cc2C1
InChIInChI=1S/C23H22N6S/c1-3-29-5-4-21-15(13-29)7-22(30-21)14-6-18-17-8-19(16-10-26-28(2)12-16)24-11-20(17)27-23(18)25-9-14/h6-12H,3-5,13H2,1-2H3,(H,25,27)
InChIKeyBAFSZAMZIWHVGK-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.62
Rot. Bonds3

About 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 58266315) has the molecular formula C23H22N6S and a molecular weight of 414.54 g/mol. Its IUPAC name is 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID58266315
Molecular FormulaC23H22N6S
Molecular Weight414.54 g/mol
Exact Mass414.16
IUPAC Name5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCCN1CCc2sc(-c3cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c4c3)cc2C1
InChIInChI=1S/C23H22N6S/c1-3-29-5-4-21-15(13-29)7-22(30-21)14-6-18-17-8-19(16-10-26-28(2)12-16)24-11-20(17)27-23(18)25-9-14/h6-12H,3-5,13H2,1-2H3,(H,25,27)
InChIKeyBAFSZAMZIWHVGK-UHFFFAOYSA-N
XLogP4.62
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 58266315) is 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is CCN1CCc2sc(-c3cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c4c3)cc2C1.
What is the InChIKey of 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is BAFSZAMZIWHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S/c1-3-29-5-4-21-15(13-29)7-22(30-21)14-6-18-17-8-19(16-10-26-28(2)12-16)24-11-20(17)27-23(18)25-9-14/h6-12H,3-5,13H2,1-2H3,(H,25,27).
What are the key properties of 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 414.54 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 58266315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).