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

C17H24BrNO3S — CID 66934075

IUPACethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(C)(C)C)c(Br)c2C(C)C1
InChIInChI=1S/C17H24BrNO3S/c1-6-22-16(21)19-8-7-11-12(10(2)9-19)13(18)14(23-11)15(20)17(3,4)5/h10H,6-9H2,1-5H3
InChIKeyVURMYISZNCVHSO-UHFFFAOYSA-N
MW402.35 g/mol
LogP4.86
Rot. Bonds2

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

ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934075) has the molecular formula C17H24BrNO3S and a molecular weight of 402.35 g/mol. Its IUPAC name is ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934075
Molecular FormulaC17H24BrNO3S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Nameethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(C)(C)C)c(Br)c2C(C)C1
InChIInChI=1S/C17H24BrNO3S/c1-6-22-16(21)19-8-7-11-12(10(2)9-19)13(18)14(23-11)15(20)17(3,4)5/h10H,6-9H2,1-5H3
InChIKeyVURMYISZNCVHSO-UHFFFAOYSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934075) is ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(C(=O)C(C)(C)C)c(Br)c2C(C)C1.
What is the InChIKey of ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is VURMYISZNCVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3S/c1-6-22-16(21)19-8-7-11-12(10(2)9-19)13(18)14(23-11)15(20)17(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 402.35 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).