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

C13H15IN2O2S — CID 138564806

IUPACtert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(I)c2C#N)C1
InChIInChI=1S/C13H15IN2O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-15)11(14)19-10(8)7-16/h4-5,7H2,1-3H3
InChIKeyYNMLTSLVPOQXHM-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.52
Rot. Bonds

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

tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 138564806) has the molecular formula C13H15IN2O2S and a molecular weight of 390.25 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID138564806
Molecular FormulaC13H15IN2O2S
Molecular Weight390.25 g/mol
Exact Mass389.99
IUPAC Nametert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(I)c2C#N)C1
InChIInChI=1S/C13H15IN2O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-15)11(14)19-10(8)7-16/h4-5,7H2,1-3H3
InChIKeyYNMLTSLVPOQXHM-UHFFFAOYSA-N
XLogP3.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-amino-3-cyano-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2816609
tert-butyl 2-amino-3-cyano-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2763861
tert-Butyl 2-amino-3-cyano-6,6-dimethyl-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 146285681
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462247
5-t-Butoxycarbonyl-3-methyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 18377353
tert-butyl 2,3-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377379
prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 89072177
tert-butyl 2-bromo-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462118
tert-butyl 2-chloro-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462243
1,1-Dimethylethyl 6,7-dihydro-2-iodothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 119008930
1,1-Dimethylethyl 4,7-dihydro-3-methylthieno[2,3-c]pyridine-6(5H)-carboxylate
CID 123180770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 138564806) is tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(I)c2C#N)C1.
What is the InChIKey of tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is YNMLTSLVPOQXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-15)11(14)19-10(8)7-16/h4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 390.25 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 138564806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).