tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate

C14H17N3O2S2 — CID 170352531

IUPACtert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)SCc1sc(N)c(C#N)c12
InChIInChI=1S/C14H17N3O2S2/c1-13(2,3)19-12(18)17-6-14(7-17)10-8(4-15)11(16)21-9(10)5-20-14/h5-7,16H2,1-3H3
InChIKeyBTDYHSTZWBUAMT-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.89
Rot. Bonds

About tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate

tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate (PubChem CID 170352531) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate
PubChem CID170352531
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Nametert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)SCc1sc(N)c(C#N)c12
InChIInChI=1S/C14H17N3O2S2/c1-13(2,3)19-12(18)17-6-14(7-17)10-8(4-15)11(16)21-9(10)5-20-14/h5-7,16H2,1-3H3
InChIKeyBTDYHSTZWBUAMT-UHFFFAOYSA-N
XLogP2.89
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 146285644
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 168704642
tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate
CID 162375743
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate
CID 126960861
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 168699059
5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 122504383
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833492
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate (CID 170352531) is tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)SCc1sc(N)c(C#N)c12.
What is the InChIKey of tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate?
The InChIKey is BTDYHSTZWBUAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-13(2,3)19-12(18)17-6-14(7-17)10-8(4-15)11(16)21-9(10)5-20-14/h5-7,16H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate?
tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 170352531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).