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

C13H19ClN2O2S — CID 126577062

IUPACtert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(Cl)c2CN)C1
InChIInChI=1S/C13H19ClN2O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-15)11(14)19-10(8)7-16/h4-7,15H2,1-3H3
InChIKeyRUSHTINJQWJMTA-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.15
Rot. Bonds1

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

tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 126577062) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID126577062
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Nametert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(Cl)c2CN)C1
InChIInChI=1S/C13H19ClN2O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-15)11(14)19-10(8)7-16/h4-7,15H2,1-3H3
InChIKeyRUSHTINJQWJMTA-UHFFFAOYSA-N
XLogP3.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 126577062) is tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(Cl)c2CN)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is RUSHTINJQWJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-15)11(14)19-10(8)7-16/h4-7,15H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 302.83 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 126577062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).