tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane

C26H42N4O5S — CID 163674104

IUPACtert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane
SMILESC.CC1CCC(=O)CN1C(=O)OC(C)(C)C.CC1Cc2sc(N)c(C#N)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2S.C11H19NO3.CH4/c1-8-5-11-10(9(6-15)12(16)20-11)7-17(8)13(18)19-14(2,3)4;1-8-5-6-9(13)7-12(8)10(14)15-11(2,3)4;/h8H,5,7,16H2,1-4H3;8H,5-7H2,1-4H3;1H4
InChIKeyJFDCNPWZTTXSAO-UHFFFAOYSA-N
MW522.71 g/mol
LogP5.49
Rot. Bonds

About tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane

tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane (PubChem CID 163674104) has the molecular formula C26H42N4O5S and a molecular weight of 522.71 g/mol. Its IUPAC name is tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane
PubChem CID163674104
Molecular FormulaC26H42N4O5S
Molecular Weight522.71 g/mol
Exact Mass522.29
IUPAC Nametert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane
SMILESC.CC1CCC(=O)CN1C(=O)OC(C)(C)C.CC1Cc2sc(N)c(C#N)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2S.C11H19NO3.CH4/c1-8-5-11-10(9(6-15)12(16)20-11)7-17(8)13(18)19-14(2,3)4;1-8-5-6-9(13)7-12(8)10(14)15-11(2,3)4;/h8H,5,7,16H2,1-4H3;8H,5-7H2,1-4H3;1H4
InChIKeyJFDCNPWZTTXSAO-UHFFFAOYSA-N
XLogP5.49
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane (CID 163674104) is tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane is C.CC1CCC(=O)CN1C(=O)OC(C)(C)C.CC1Cc2sc(N)c(C#N)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane?
The InChIKey is JFDCNPWZTTXSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S.C11H19NO3.CH4/c1-8-5-11-10(9(6-15)12(16)20-11)7-17(8)13(18)19-14(2,3)4;1-8-5-6-9(13)7-12(8)10(14)15-11(2,3)4;/h8H,5,7,16H2,1-4H3;8H,5-7H2,1-4H3;1H4.
What are the key properties of tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane?
tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane has a molecular weight of 522.71 g/mol, XLogP of 5.49, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-cyano-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl 2-methyl-5-oxopiperidine-1-carboxylate;methane is sourced from PubChem (CID 163674104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).