2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine

C17H27NO2S — CID 62530495

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine
SMILESCCCNCC(CC(C)C)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H27NO2S/c1-4-9-18-11-14(10-13(2)3)16-12-21(19,20)17-8-6-5-7-15(16)17/h5-8,13-14,16,18H,4,9-12H2,1-3H3
InChIKeyHJJIPBDNCIMAJA-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.22
Rot. Bonds7

About 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine (PubChem CID 62530495) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine
PubChem CID62530495
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine
SMILESCCCNCC(CC(C)C)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H27NO2S/c1-4-9-18-11-14(10-13(2)3)16-12-21(19,20)17-8-6-5-7-15(16)17/h5-8,13-14,16,18H,4,9-12H2,1-3H3
InChIKeyHJJIPBDNCIMAJA-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine (CID 62530495) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine is CCCNCC(CC(C)C)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine?
The InChIKey is HJJIPBDNCIMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-9-18-11-14(10-13(2)3)16-12-21(19,20)17-8-6-5-7-15(16)17/h5-8,13-14,16,18H,4,9-12H2,1-3H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 62530495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).