ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate

C20H19F2NO3S — CID 68914032

IUPACethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CNCC(C)(C)c2cc(C(=O)c3ccc(F)c(F)c3)sc21
InChIInChI=1S/C20H19F2NO3S/c1-4-26-19(25)12-9-23-10-20(2,3)13-8-16(27-18(12)13)17(24)11-5-6-14(21)15(22)7-11/h5-9,23H,4,10H2,1-3H3
InChIKeyYUMUAFRNSGOUPP-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.04
Rot. Bonds4

About ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate

ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate (PubChem CID 68914032) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate
PubChem CID68914032
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Nameethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CNCC(C)(C)c2cc(C(=O)c3ccc(F)c(F)c3)sc21
InChIInChI=1S/C20H19F2NO3S/c1-4-26-19(25)12-9-23-10-20(2,3)13-8-16(27-18(12)13)17(24)11-5-6-14(21)15(22)7-11/h5-9,23H,4,10H2,1-3H3
InChIKeyYUMUAFRNSGOUPP-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate?
The IUPAC name of ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate (CID 68914032) is ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate?
The canonical SMILES for ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate is CCOC(=O)C1=CNCC(C)(C)c2cc(C(=O)c3ccc(F)c(F)c3)sc21.
What is the InChIKey of ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate?
The InChIKey is YUMUAFRNSGOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-4-26-19(25)12-9-23-10-20(2,3)13-8-16(27-18(12)13)17(24)11-5-6-14(21)15(22)7-11/h5-9,23H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate?
ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorobenzoyl)-4,4-dimethyl-5,6-dihydrothieno[2,3-d]azepine-8-carboxylate is sourced from PubChem (CID 68914032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).