ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C16H23NO3S — CID 66934204

IUPACethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(C(=O)C(C)(C)C)sc2CC1
InChIInChI=1S/C16H23NO3S/c1-5-20-15(19)17-8-6-11-10-13(14(18)16(2,3)4)21-12(11)7-9-17/h10H,5-9H2,1-4H3
InChIKeyBSEXROJBHZDICJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.53
Rot. Bonds2

About ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934204) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934204
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(C(=O)C(C)(C)C)sc2CC1
InChIInChI=1S/C16H23NO3S/c1-5-20-15(19)17-8-6-11-10-13(14(18)16(2,3)4)21-12(11)7-9-17/h10H,5-9H2,1-4H3
InChIKeyBSEXROJBHZDICJ-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid
CID 155162537
ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
CID 145400573
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982292
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934204) is ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2cc(C(=O)C(C)(C)C)sc2CC1.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is BSEXROJBHZDICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-20-15(19)17-8-6-11-10-13(14(18)16(2,3)4)21-12(11)7-9-17/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).