tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate

C13H17NO3S — CID 71305794

IUPACtert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2sccc2C1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-6-4-10(15)11-9(8-14)5-7-18-11/h5,7H,4,6,8H2,1-3H3
InChIKeyANBGBTLLNQBWAJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.07
Rot. Bonds

About tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate

tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate (PubChem CID 71305794) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
PubChem CID71305794
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nametert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2sccc2C1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-6-4-10(15)11-9(8-14)5-7-18-11/h5,7H,4,6,8H2,1-3H3
InChIKeyANBGBTLLNQBWAJ-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate 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

tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate
CID 165145542
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)morpholine-4-carboxylate
CID 172906467
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate?
The IUPAC name of tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate (CID 71305794) is tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)c2sccc2C1.
What is the InChIKey of tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate?
The InChIKey is ANBGBTLLNQBWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-6-4-10(15)11-9(8-14)5-7-18-11/h5,7H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate?
tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate is sourced from PubChem (CID 71305794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).