7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one

C11H13NOS — CID 82395570

IUPAC7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCc1cc(N)cc2c1SCCCC2=O
InChIInChI=1S/C11H13NOS/c1-7-5-8(12)6-9-10(13)3-2-4-14-11(7)9/h5-6H,2-4,12H2,1H3
InChIKeyXAKCZAGSYVTJBA-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.65
Rot. Bonds

About 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one

7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 82395570) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Name7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID82395570
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCc1cc(N)cc2c1SCCCC2=O
InChIInChI=1S/C11H13NOS/c1-7-5-8(12)6-9-10(13)3-2-4-14-11(7)9/h5-6H,2-4,12H2,1H3
InChIKeyXAKCZAGSYVTJBA-UHFFFAOYSA-N
XLogP2.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one (CID 82395570) is 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one is Cc1cc(N)cc2c1SCCCC2=O.
What is the InChIKey of 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is XAKCZAGSYVTJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7-5-8(12)6-9-10(13)3-2-4-14-11(7)9/h5-6H,2-4,12H2,1H3.
What are the key properties of 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one?
7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 207.30 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 82395570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).