tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C11H17N3O2S — CID 118613823

IUPACtert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCSc1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-7-8(6-14)13-9(12-7)17-4/h5-6H2,1-4H3,(H,12,13)
InChIKeyXBOCZCNDUNHHFM-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.38
Rot. Bonds1

About tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613823) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613823
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nametert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCSc1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-7-8(6-14)13-9(12-7)17-4/h5-6H2,1-4H3,(H,12,13)
InChIKeyXBOCZCNDUNHHFM-UHFFFAOYSA-N
XLogP2.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613823) is tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CSc1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is XBOCZCNDUNHHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-7-8(6-14)13-9(12-7)17-4/h5-6H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).