ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C12H16BrNO2S — CID 58293847

IUPACethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(Br)sc2CC1C
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)14-5-4-9-7-11(13)17-10(9)6-8(14)2/h7-8H,3-6H2,1-2H3
InChIKeyZZGHGYHKXCIVJD-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.46
Rot. Bonds1

About ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 58293847) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID58293847
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nameethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(Br)sc2CC1C
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)14-5-4-9-7-11(13)17-10(9)6-8(14)2/h7-8H,3-6H2,1-2H3
InChIKeyZZGHGYHKXCIVJD-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-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 2-bromo-4H,5H,6H,7H,8H-thieno[3,2-c]azepine-5-carboxylate
CID 138040895
3-Bromo-2-(2,2,2-trifluoro-ethyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66933877
2-(1-Trifluoromethyl-vinyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934025
Ethyl 2-(1,1,1-trifluoropropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934183
ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934185
Ethyl 3-bromo-2-(trifluoromethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474085
2-Trifluoromethyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 68475847
Ethyl 2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 90296567
Ethyl 2-bromo-4,5,7,8-tetrahydro-6H-thieno[2,3-d]azepine-6-carboxylate
CID 57354995
Ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 58256114
Ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 58256117
2-Bromo-3-methyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 58256118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 58293847) is ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2cc(Br)sc2CC1C.
What is the InChIKey of ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is ZZGHGYHKXCIVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-3-16-12(15)14-5-4-9-7-11(13)17-10(9)6-8(14)2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 318.24 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58293847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).