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

C17H17FIN3O2S — CID 57395008

IUPAC2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(N)=O)c2C1
InChIInChI=1S/C17H17FIN3O2S/c1-17(2)6-9-12(14(20)23)16(25-13(9)15(24)21-7-17)22-11-4-3-8(19)5-10(11)18/h3-5,22H,6-7H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyABSKEGXPTPLQJU-UHFFFAOYSA-N
MW473.31 g/mol
LogP3.65
Rot. Bonds3

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

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 57395008) has the molecular formula C17H17FIN3O2S and a molecular weight of 473.31 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
PubChem CID57395008
Molecular FormulaC17H17FIN3O2S
Molecular Weight473.31 g/mol
Exact Mass473.01
IUPAC Name2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(N)=O)c2C1
InChIInChI=1S/C17H17FIN3O2S/c1-17(2)6-9-12(14(20)23)16(25-13(9)15(24)21-7-17)22-11-4-3-8(19)5-10(11)18/h3-5,22H,6-7H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyABSKEGXPTPLQJU-UHFFFAOYSA-N
XLogP3.65
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 57395008) is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(N)=O)c2C1.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
The InChIKey is ABSKEGXPTPLQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN3O2S/c1-17(2)6-9-12(14(20)23)16(25-13(9)15(24)21-7-17)22-11-4-3-8(19)5-10(11)18/h3-5,22H,6-7H2,1-2H3,(H2,20,23)(H,21,24).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide has a molecular weight of 473.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 57395008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).