ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate

C19H20FIN2O3S — CID 57403743

IUPACethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O
InChIInChI=1S/C19H20FIN2O3S/c1-4-26-18(25)14-11-8-19(2,3)9-22-16(24)15(11)27-17(14)23-13-6-5-10(21)7-12(13)20/h5-7,23H,4,8-9H2,1-3H3,(H,22,24)
InChIKeyQXINTPBKWYTXMI-UHFFFAOYSA-N
MW502.35 g/mol
LogP4.72
Rot. Bonds4

About ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate

ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate (PubChem CID 57403743) has the molecular formula C19H20FIN2O3S and a molecular weight of 502.35 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate
PubChem CID57403743
Molecular FormulaC19H20FIN2O3S
Molecular Weight502.35 g/mol
Exact Mass502.02
IUPAC Nameethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O
InChIInChI=1S/C19H20FIN2O3S/c1-4-26-18(25)14-11-8-19(2,3)9-22-16(24)15(11)27-17(14)23-13-6-5-10(21)7-12(13)20/h5-7,23H,4,8-9H2,1-3H3,(H,22,24)
InChIKeyQXINTPBKWYTXMI-UHFFFAOYSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate (CID 57403743) is ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate is CCOC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O.
What is the InChIKey of ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
The InChIKey is QXINTPBKWYTXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FIN2O3S/c1-4-26-18(25)14-11-8-19(2,3)9-22-16(24)15(11)27-17(14)23-13-6-5-10(21)7-12(13)20/h5-7,23H,4,8-9H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate has a molecular weight of 502.35 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate is sourced from PubChem (CID 57403743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).