2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide

C20H24ClIN4OS — CID 69071994

IUPAC2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide
SMILESCCC/N=C(\N)c1c(Nc2ccc(I)cc2Cl)sc2c1CC(C)(C)CNC2=O
InChIInChI=1S/C20H24ClIN4OS/c1-4-7-24-17(23)15-12-9-20(2,3)10-25-18(27)16(12)28-19(15)26-14-6-5-11(22)8-13(14)21/h5-6,8,26H,4,7,9-10H2,1-3H3,(H2,23,24)(H,25,27)
InChIKeyKOLIJVJZZPVXFB-UHFFFAOYSA-N
MW530.86 g/mol
LogP5.18
Rot. Bonds5

About 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide

2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide (PubChem CID 69071994) has the molecular formula C20H24ClIN4OS and a molecular weight of 530.86 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide
PubChem CID69071994
Molecular FormulaC20H24ClIN4OS
Molecular Weight530.86 g/mol
Exact Mass530.04
IUPAC Name2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide
SMILESCCC/N=C(\N)c1c(Nc2ccc(I)cc2Cl)sc2c1CC(C)(C)CNC2=O
InChIInChI=1S/C20H24ClIN4OS/c1-4-7-24-17(23)15-12-9-20(2,3)10-25-18(27)16(12)28-19(15)26-14-6-5-11(22)8-13(14)21/h5-6,8,26H,4,7,9-10H2,1-3H3,(H2,23,24)(H,25,27)
InChIKeyKOLIJVJZZPVXFB-UHFFFAOYSA-N
XLogP5.18
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide (CID 69071994) is 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide is CCC/N=C(\N)c1c(Nc2ccc(I)cc2Cl)sc2c1CC(C)(C)CNC2=O.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide?
The InChIKey is KOLIJVJZZPVXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClIN4OS/c1-4-7-24-17(23)15-12-9-20(2,3)10-25-18(27)16(12)28-19(15)26-14-6-5-11(22)8-13(14)21/h5-6,8,26H,4,7,9-10H2,1-3H3,(H2,23,24)(H,25,27).
What are the key properties of 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide?
2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide has a molecular weight of 530.86 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-5,5-dimethyl-8-oxo-N'-propyl-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboximidamide is sourced from PubChem (CID 69071994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).