ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C12H16N2O3S — CID 68775827

IUPACethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC(C)(C)NC2=O
InChIInChI=1S/C12H16N2O3S/c1-4-17-11(16)7-6-5-12(2,3)14-10(15)8(6)18-9(7)13/h4-5,13H2,1-3H3,(H,14,15)
InChIKeyIMHZXPVTXCPBME-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.57
Rot. Bonds2

About ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 68775827) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID68775827
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC(C)(C)NC2=O
InChIInChI=1S/C12H16N2O3S/c1-4-17-11(16)7-6-5-12(2,3)14-10(15)8(6)18-9(7)13/h4-5,13H2,1-3H3,(H,14,15)
InChIKeyIMHZXPVTXCPBME-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
ethyl 5,5,7,7-tetramethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68908471
ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 156696206
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate
CID 42656877
ethyl 2-(ethylcarbamoylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 17422408
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 2-amino-4,8-dioxo-1,5,6,7-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 46237850
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate
CID 156579975
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate
CID 15892493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 68775827) is ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(N)sc2c1CC(C)(C)NC2=O.
What is the InChIKey of ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is IMHZXPVTXCPBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-17-11(16)7-6-5-12(2,3)14-10(15)8(6)18-9(7)13/h4-5,13H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 68775827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).