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

C23H15ClF5IN2O3S — CID 87665113

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2C1
InChIInChI=1S/C23H15ClF5IN2O3S/c1-23(2)6-9-12(22(34)35-18-16(28)14(26)13(25)15(27)17(18)29)21(36-19(9)20(33)31-7-23)32-11-4-3-8(30)5-10(11)24/h3-5,32H,6-7H2,1-2H3,(H,31,33)
InChIKeyHGSXTCUJGIPAOI-UHFFFAOYSA-N
MW656.80 g/mol
LogP6.98
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate (PubChem CID 87665113) has the molecular formula C23H15ClF5IN2O3S and a molecular weight of 656.80 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate
PubChem CID87665113
Molecular FormulaC23H15ClF5IN2O3S
Molecular Weight656.80 g/mol
Exact Mass655.95
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2C1
InChIInChI=1S/C23H15ClF5IN2O3S/c1-23(2)6-9-12(22(34)35-18-16(28)14(26)13(25)15(27)17(18)29)21(36-19(9)20(33)31-7-23)32-11-4-3-8(30)5-10(11)24/h3-5,32H,6-7H2,1-2H3,(H,31,33)
InChIKeyHGSXTCUJGIPAOI-UHFFFAOYSA-N
XLogP6.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate (CID 87665113) is (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2C1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
The InChIKey is HGSXTCUJGIPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF5IN2O3S/c1-23(2)6-9-12(22(34)35-18-16(28)14(26)13(25)15(27)17(18)29)21(36-19(9)20(33)31-7-23)32-11-4-3-8(30)5-10(11)24/h3-5,32H,6-7H2,1-2H3,(H,31,33).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate has a molecular weight of 656.80 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxylate is sourced from PubChem (CID 87665113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).