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

C13H19N3O3S — CID 50873949

IUPACtert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N)c2C(N)=O)C1
InChIInChI=1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-5-4-7-8(6-16)20-11(15)9(7)10(14)17/h4-6,15H2,1-3H3,(H2,14,17)
InChIKeyRITBMKDFXNCZCM-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.72
Rot. Bonds1

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

tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 50873949) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID50873949
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nametert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N)c2C(N)=O)C1
InChIInChI=1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-5-4-7-8(6-16)20-11(15)9(7)10(14)17/h4-6,15H2,1-3H3,(H2,14,17)
InChIKeyRITBMKDFXNCZCM-UHFFFAOYSA-N
XLogP1.72
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 50873949) is tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C(N)=O)C1.
What is the InChIKey of tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is RITBMKDFXNCZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-5-4-7-8(6-16)20-11(15)9(7)10(14)17/h4-6,15H2,1-3H3,(H2,14,17).
What are the key properties of tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 50873949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).