10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one

C15H12ClNO2S — CID 151180271

IUPAC10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one
SMILESCc1scc2c1N(C(=O)CCl)c1ccccc1CC2=O
InChIInChI=1S/C15H12ClNO2S/c1-9-15-11(8-20-9)13(18)6-10-4-2-3-5-12(10)17(15)14(19)7-16/h2-5,8H,6-7H2,1H3
InChIKeyNEDKEUNYDNNQJE-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.70
Rot. Bonds1

About 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one

10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one (PubChem CID 151180271) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one.

Molecular Properties

Compound Name10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one
PubChem CID151180271
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one
SMILESCc1scc2c1N(C(=O)CCl)c1ccccc1CC2=O
InChIInChI=1S/C15H12ClNO2S/c1-9-15-11(8-20-9)13(18)6-10-4-2-3-5-12(10)17(15)14(19)7-16/h2-5,8H,6-7H2,1H3
InChIKeyNEDKEUNYDNNQJE-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one?
The IUPAC name of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one (CID 151180271) is 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one.
What is the SMILES notation for 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one?
The canonical SMILES for 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one is Cc1scc2c1N(C(=O)CCl)c1ccccc1CC2=O.
What is the InChIKey of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one?
The InChIKey is NEDKEUNYDNNQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-9-15-11(8-20-9)13(18)6-10-4-2-3-5-12(10)17(15)14(19)7-16/h2-5,8H,6-7H2,1H3.
What are the key properties of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one?
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one has a molecular weight of 305.79 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one is sourced from PubChem (CID 151180271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).