tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C12H19N3O2S — CID 70823917

IUPACtert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N)c2N)C1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-5-4-7-8(6-15)18-10(14)9(7)13/h4-6,13-14H2,1-3H3
InChIKeySPXXHMCZVNRZAE-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.21
Rot. Bonds

About tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70823917) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70823917
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N)c2N)C1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-5-4-7-8(6-15)18-10(14)9(7)13/h4-6,13-14H2,1-3H3
InChIKeySPXXHMCZVNRZAE-UHFFFAOYSA-N
XLogP2.21
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 70823917) is tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(N)c2N)C1.
What is the InChIKey of tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is SPXXHMCZVNRZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-5-4-7-8(6-15)18-10(14)9(7)13/h4-6,13-14H2,1-3H3.
What are the key properties of tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-diamino-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70823917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).