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

C23H31FIN5O2S — CID 69071693

IUPACN-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
SMILESCCNCCNCCNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O
InChIInChI=1S/C23H31FIN5O2S/c1-4-26-7-8-27-9-10-28-20(31)18-15-12-23(2,3)13-29-21(32)19(15)33-22(18)30-17-6-5-14(25)11-16(17)24/h5-6,11,26-27,30H,4,7-10,12-13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyFZZAUNRHJCAQCD-UHFFFAOYSA-N
MW587.50 g/mol
LogP3.48
Rot. Bonds10

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

N-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 69071693) has the molecular formula C23H31FIN5O2S and a molecular weight of 587.50 g/mol. Its IUPAC name is N-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
PubChem CID69071693
Molecular FormulaC23H31FIN5O2S
Molecular Weight587.50 g/mol
Exact Mass587.12
IUPAC NameN-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
SMILESCCNCCNCCNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O
InChIInChI=1S/C23H31FIN5O2S/c1-4-26-7-8-27-9-10-28-20(31)18-15-12-23(2,3)13-29-21(32)19(15)33-22(18)30-17-6-5-14(25)11-16(17)24/h5-6,11,26-27,30H,4,7-10,12-13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyFZZAUNRHJCAQCD-UHFFFAOYSA-N
XLogP3.48
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.50
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(ethylamino)ethylamino]ethyl]-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 N-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 69071693) is N-[2-[2-(ethylamino)ethylamino]ethyl]-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 N-[2-[2-(ethylamino)ethylamino]ethyl]-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 N-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is CCNCCNCCNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O.
What is the InChIKey of N-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
The InChIKey is FZZAUNRHJCAQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FIN5O2S/c1-4-26-7-8-27-9-10-28-20(31)18-15-12-23(2,3)13-29-21(32)19(15)33-22(18)30-17-6-5-14(25)11-16(17)24/h5-6,11,26-27,30H,4,7-10,12-13H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N-[2-[2-(ethylamino)ethylamino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
N-[2-[2-(ethylamino)ethylamino]ethyl]-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 587.50 g/mol, XLogP of 3.48, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(ethylamino)ethylamino]ethyl]-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 69071693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).