ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate

C13H20N2O2S — CID 70457189

IUPACethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C(CC)CNCC2
InChIInChI=1S/C13H20N2O2S/c1-3-8-7-15-6-5-9-10(8)11(12(14)18-9)13(16)17-4-2/h8,15H,3-7,14H2,1-2H3
InChIKeyAPRKIEIJCQPHFK-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.15
Rot. Bonds3

About ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate

ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate (PubChem CID 70457189) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate
PubChem CID70457189
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C(CC)CNCC2
InChIInChI=1S/C13H20N2O2S/c1-3-8-7-15-6-5-9-10(8)11(12(14)18-9)13(16)17-4-2/h8,15H,3-7,14H2,1-2H3
InChIKeyAPRKIEIJCQPHFK-UHFFFAOYSA-N
XLogP2.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
CID 3255603
propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82056907
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
CID 68514923
ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 156696206
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915
ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
CID 171987489
ethyl 2-amino-6-(cyanomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate (CID 70457189) is ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate is CCOC(=O)c1c(N)sc2c1C(CC)CNCC2.
What is the InChIKey of ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate?
The InChIKey is APRKIEIJCQPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-8-7-15-6-5-9-10(8)11(12(14)18-9)13(16)17-4-2/h8,15H,3-7,14H2,1-2H3.
What are the key properties of ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate?
ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 70457189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).