N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine

C12H16FNOS — CID 64660631

IUPACN,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCNC1c2cccc(F)c2S(=O)C1CC
InChIInChI=1S/C12H16FNOS/c1-3-10-11(14-4-2)8-6-5-7-9(13)12(8)16(10)15/h5-7,10-11,14H,3-4H2,1-2H3
InChIKeyNBKNXQDQAOBAIL-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.38
Rot. Bonds3

About N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine

N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 64660631) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID64660631
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC NameN,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCNC1c2cccc(F)c2S(=O)C1CC
InChIInChI=1S/C12H16FNOS/c1-3-10-11(14-4-2)8-6-5-7-9(13)12(8)16(10)15/h5-7,10-11,14H,3-4H2,1-2H3
InChIKeyNBKNXQDQAOBAIL-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine (CID 64660631) is N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine is CCNC1c2cccc(F)c2S(=O)C1CC.
What is the InChIKey of N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is NBKNXQDQAOBAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-3-10-11(14-4-2)8-6-5-7-9(13)12(8)16(10)15/h5-7,10-11,14H,3-4H2,1-2H3.
What are the key properties of N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine?
N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 241.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-7-fluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 64660631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).