6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C13H16NO4S- — CID 41417342

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(=O)[O-])csc2C1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-8-9(11(15)16)7-19-10(8)6-14/h7H,4-6H2,1-3H3,(H,15,16)/p-1
InChIKeyIAGIOFJILQXGIA-UHFFFAOYSA-M
MW282.34 g/mol
LogP1.40
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41417342) has the molecular formula C13H16NO4S- and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID41417342
Molecular FormulaC13H16NO4S-
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(=O)[O-])csc2C1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-8-9(11(15)16)7-19-10(8)6-14/h7H,4-6H2,1-3H3,(H,15,16)/p-1
InChIKeyIAGIOFJILQXGIA-UHFFFAOYSA-M
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41417342) is 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(=O)[O-])csc2C1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is IAGIOFJILQXGIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-8-9(11(15)16)7-19-10(8)6-14/h7H,4-6H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41417342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).