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

C16H25N3O3S — CID 2810964

IUPACethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2c1CCN(C)C2
InChIInChI=1S/C16H25N3O3S/c1-6-22-14(20)12-10-7-8-19(5)9-11(10)23-13(12)17-15(21)18-16(2,3)4/h6-9H2,1-5H3,(H2,17,18,21)
InChIKeyQVROUTAOYQELAM-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.83
Rot. Bonds3

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

ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 2810964) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID2810964
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nameethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2c1CCN(C)C2
InChIInChI=1S/C16H25N3O3S/c1-6-22-14(20)12-10-7-8-19(5)9-11(10)23-13(12)17-15(21)18-16(2,3)4/h6-9H2,1-5H3,(H2,17,18,21)
InChIKeyQVROUTAOYQELAM-UHFFFAOYSA-N
XLogP2.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 2810964) is ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is QVROUTAOYQELAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-6-22-14(20)12-10-7-8-19(5)9-11(10)23-13(12)17-15(21)18-16(2,3)4/h6-9H2,1-5H3,(H2,17,18,21).
What are the key properties of ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 2810964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).