diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate

C14H20N2O4S — CID 13072081

IUPACdiethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCN(C(=O)OCC)CC2
InChIInChI=1S/C14H20N2O4S/c1-3-19-13(17)11-9-5-7-16(14(18)20-4-2)8-6-10(9)21-12(11)15/h3-8,15H2,1-2H3
InChIKeyREEDFQWPKWVSQT-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.06
Rot. Bonds3

About diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate

diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate (PubChem CID 13072081) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
PubChem CID13072081
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namediethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCN(C(=O)OCC)CC2
InChIInChI=1S/C14H20N2O4S/c1-3-19-13(17)11-9-5-7-16(14(18)20-4-2)8-6-10(9)21-12(11)15/h3-8,15H2,1-2H3
InChIKeyREEDFQWPKWVSQT-UHFFFAOYSA-N
XLogP2.06
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-6-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 155090726
ethyl 2-amino-6-(cyanomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098093
ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 87464418
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4551419
ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464681
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 156696206
ethyl 2-amino-6-[3-(4-chlorophenyl)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464823

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate (CID 13072081) is diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate is CCOC(=O)c1c(N)sc2c1CCN(C(=O)OCC)CC2.
What is the InChIKey of diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate?
The InChIKey is REEDFQWPKWVSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-19-13(17)11-9-5-7-16(14(18)20-4-2)8-6-10(9)21-12(11)15/h3-8,15H2,1-2H3.
What are the key properties of diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate?
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate is sourced from PubChem (CID 13072081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).