6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine

C13H14N4OS — CID 156875851

IUPAC6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1cc2c(cc1Sn1cc3c(n1)CNC3)NCCO2
InChIInChI=1S/C13H14N4OS/c1-2-13-11(15-3-4-18-13)5-10(1)19-17-8-9-6-14-7-12(9)16-17/h1-2,5,8,14-15H,3-4,6-7H2
InChIKeyMMVFARWCQXYGHA-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.85
Rot. Bonds2

About 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine

6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 156875851) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID156875851
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1cc2c(cc1Sn1cc3c(n1)CNC3)NCCO2
InChIInChI=1S/C13H14N4OS/c1-2-13-11(15-3-4-18-13)5-10(1)19-17-8-9-6-14-7-12(9)16-17/h1-2,5,8,14-15H,3-4,6-7H2
InChIKeyMMVFARWCQXYGHA-UHFFFAOYSA-N
XLogP1.85
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 156875851) is 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine is c1cc2c(cc1Sn1cc3c(n1)CNC3)NCCO2.
What is the InChIKey of 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is MMVFARWCQXYGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-13-11(15-3-4-18-13)5-10(1)19-17-8-9-6-14-7-12(9)16-17/h1-2,5,8,14-15H,3-4,6-7H2.
What are the key properties of 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine?
6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 274.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 156875851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).