N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine

C16H23NO2S — CID 65194271

IUPACN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCC1
InChIInChI=1S/C16H23NO2S/c1-12(2)17-11-16(8-5-9-16)14-10-20(18,19)15-7-4-3-6-13(14)15/h3-4,6-7,12,14,17H,5,8-11H2,1-2H3
InChIKeySHWZEVRREGHROX-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.73
Rot. Bonds4

About N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine

N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine (PubChem CID 65194271) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine
PubChem CID65194271
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCC1
InChIInChI=1S/C16H23NO2S/c1-12(2)17-11-16(8-5-9-16)14-10-20(18,19)15-7-4-3-6-13(14)15/h3-4,6-7,12,14,17H,5,8-11H2,1-2H3
InChIKeySHWZEVRREGHROX-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine (CID 65194271) is N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine is CC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCC1.
What is the InChIKey of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine?
The InChIKey is SHWZEVRREGHROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12(2)17-11-16(8-5-9-16)14-10-20(18,19)15-7-4-3-6-13(14)15/h3-4,6-7,12,14,17H,5,8-11H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine?
N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine has a molecular weight of 293.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine is sourced from PubChem (CID 65194271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).