7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

C18H16Cl2IN5O2S2 — CID 134201738

IUPAC7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCN1C(=O)C(I)C(CN2C(=O)C(N=[N+]=[N-])CCc3sc(Cl)cc32)Cc2sc(Cl)cc21
InChIInChI=1S/C18H16Cl2IN5O2S2/c1-25-10-5-14(19)30-13(10)4-8(16(21)18(25)28)7-26-11-6-15(20)29-12(11)3-2-9(17(26)27)23-24-22/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeySPHVGVGVFNGUDT-UHFFFAOYSA-N
MW596.30 g/mol
LogP5.71
Rot. Bonds3

About 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 134201738) has the molecular formula C18H16Cl2IN5O2S2 and a molecular weight of 596.30 g/mol. Its IUPAC name is 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID134201738
Molecular FormulaC18H16Cl2IN5O2S2
Molecular Weight596.30 g/mol
Exact Mass594.92
IUPAC Name7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCN1C(=O)C(I)C(CN2C(=O)C(N=[N+]=[N-])CCc3sc(Cl)cc32)Cc2sc(Cl)cc21
InChIInChI=1S/C18H16Cl2IN5O2S2/c1-25-10-5-14(19)30-13(10)4-8(16(21)18(25)28)7-26-11-6-15(20)29-12(11)3-2-9(17(26)27)23-24-22/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeySPHVGVGVFNGUDT-UHFFFAOYSA-N
XLogP5.71
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.30
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 134201738) is 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.
What is the SMILES notation for 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is CN1C(=O)C(I)C(CN2C(=O)C(N=[N+]=[N-])CCc3sc(Cl)cc32)Cc2sc(Cl)cc21.
What is the InChIKey of 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is SPHVGVGVFNGUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2IN5O2S2/c1-25-10-5-14(19)30-13(10)4-8(16(21)18(25)28)7-26-11-6-15(20)29-12(11)3-2-9(17(26)27)23-24-22/h5-6,8-9,16H,2-4,7H2,1H3.
What are the key properties of 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 596.30 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-azido-2-chloro-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)methyl]-2-chloro-6-iodo-4-methyl-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 134201738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).