tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C14H18N2O2S — CID 166491371

IUPACtert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2sc(C#N)cc21
InChIInChI=1S/C14H18N2O2S/c1-9-7-16(13(17)18-14(2,3)4)8-12-11(9)5-10(6-15)19-12/h5,9H,7-8H2,1-4H3/t9-/m1/s1
InChIKeyHHPQJOCBOCYBGE-SECBINFHSA-N
MW278.38 g/mol
LogP3.47
Rot. Bonds

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

tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 166491371) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID166491371
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nametert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2sc(C#N)cc21
InChIInChI=1S/C14H18N2O2S/c1-9-7-16(13(17)18-14(2,3)4)8-12-11(9)5-10(6-15)19-12/h5,9H,7-8H2,1-4H3/t9-/m1/s1
InChIKeyHHPQJOCBOCYBGE-SECBINFHSA-N
XLogP3.47
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 166491371) is tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)Cc2sc(C#N)cc21.
What is the InChIKey of tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HHPQJOCBOCYBGE-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-7-16(13(17)18-14(2,3)4)8-12-11(9)5-10(6-15)19-12/h5,9H,7-8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 278.38 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-cyano-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 166491371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).