N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

C12H15F2NOS — CID 61287924

IUPACN-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCCNC1CCCS(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C12H15F2NOS/c1-2-15-10-4-3-7-17(16)12-9(14)6-5-8(13)11(10)12/h5-6,10,15H,2-4,7H2,1H3
InChIKeyMARUYRMAIOUCLU-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.52
Rot. Bonds2

About N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61287924) has the molecular formula C12H15F2NOS and a molecular weight of 259.32 g/mol. Its IUPAC name is N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61287924
Molecular FormulaC12H15F2NOS
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC NameN-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCCNC1CCCS(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C12H15F2NOS/c1-2-15-10-4-3-7-17(16)12-9(14)6-5-8(13)11(10)12/h5-6,10,15H,2-4,7H2,1H3
InChIKeyMARUYRMAIOUCLU-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61287924) is N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is CCNC1CCCS(=O)c2c(F)ccc(F)c21.
What is the InChIKey of N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is MARUYRMAIOUCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS/c1-2-15-10-4-3-7-17(16)12-9(14)6-5-8(13)11(10)12/h5-6,10,15H,2-4,7H2,1H3.
What are the key properties of N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine has a molecular weight of 259.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61287924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).