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

C13H17N3O2S — CID 2763861

IUPACtert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16/h4-5,7,15H2,1-3H3
InChIKeyHFWVFBQVIXKINU-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.50
Rot. Bonds

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

tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 2763861) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID2763861
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nametert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16/h4-5,7,15H2,1-3H3
InChIKeyHFWVFBQVIXKINU-UHFFFAOYSA-N
XLogP2.50
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno(2,3-c)pyridine-3-carbonitrile
CID 544962
2-Amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carbonitrile
CID 264296
2-Amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
CID 1830672
ethyl 2-amino-3-cyano-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2816609
6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
CID 42281672
ethyl 3-cyano-2-{[2-(diethylamino)acetyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2816595
N-[3-cyano-6-(propan-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
CID 919219
N-(6-acetyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)isobutyramide
CID 4647918
N-(6-acetyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide
CID 4577888
methyl 2-acetamido-3-cyano-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 7589038
2-amino-6-(3-sulfanylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 177681082
tert-Butyl 2-amino-3-cyano-6,6-dimethyl-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 146285681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 2763861) is tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HFWVFBQVIXKINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16/h4-5,7,15H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 2763861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).