1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine

C13H16N4S — CID 151774374

IUPAC1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine
SMILESCc1nn(C)c2c1/C(c1cccs1)=N\CCCN2
InChIInChI=1S/C13H16N4S/c1-9-11-12(10-5-3-8-18-10)14-6-4-7-15-13(11)17(2)16-9/h3,5,8,15H,4,6-7H2,1-2H3/b14-12-
InChIKeyRTGSVSAYLVLVLD-OWBHPGMISA-N
MW260.37 g/mol
LogP2.44
Rot. Bonds1

About 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine

1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine (PubChem CID 151774374) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine.

Molecular Properties

Compound Name1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine
PubChem CID151774374
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine
SMILESCc1nn(C)c2c1/C(c1cccs1)=N\CCCN2
InChIInChI=1S/C13H16N4S/c1-9-11-12(10-5-3-8-18-10)14-6-4-7-15-13(11)17(2)16-9/h3,5,8,15H,4,6-7H2,1-2H3/b14-12-
InChIKeyRTGSVSAYLVLVLD-OWBHPGMISA-N
XLogP2.44
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine?
The IUPAC name of 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine (CID 151774374) is 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine.
What is the SMILES notation for 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine?
The canonical SMILES for 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine is Cc1nn(C)c2c1/C(c1cccs1)=N\CCCN2.
What is the InChIKey of 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine?
The InChIKey is RTGSVSAYLVLVLD-OWBHPGMISA-N. The full InChI is InChI=1S/C13H16N4S/c1-9-11-12(10-5-3-8-18-10)14-6-4-7-15-13(11)17(2)16-9/h3,5,8,15H,4,6-7H2,1-2H3/b14-12-.
What are the key properties of 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine?
1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine has a molecular weight of 260.37 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-thiophen-2-yl-6,7,8,9-tetrahydropyrazolo[5,4-b][1,5]diazocine is sourced from PubChem (CID 151774374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).