1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine

C17H17NO2S — CID 65403749

IUPAC1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine
SMILESNC1(C2CS(=O)(=O)c3ccccc32)CCc2ccccc21
InChIInChI=1S/C17H17NO2S/c18-17(10-9-12-5-1-3-7-14(12)17)15-11-21(19,20)16-8-4-2-6-13(15)16/h1-8,15H,9-11,18H2
InChIKeyCERCXHDUEURCTQ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.36
Rot. Bonds1

About 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine

1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine (PubChem CID 65403749) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine
PubChem CID65403749
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine
SMILESNC1(C2CS(=O)(=O)c3ccccc32)CCc2ccccc21
InChIInChI=1S/C17H17NO2S/c18-17(10-9-12-5-1-3-7-14(12)17)15-11-21(19,20)16-8-4-2-6-13(15)16/h1-8,15H,9-11,18H2
InChIKeyCERCXHDUEURCTQ-UHFFFAOYSA-N
XLogP2.36
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine (CID 65403749) is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine is NC1(C2CS(=O)(=O)c3ccccc32)CCc2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine?
The InChIKey is CERCXHDUEURCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c18-17(10-9-12-5-1-3-7-14(12)17)15-11-21(19,20)16-8-4-2-6-13(15)16/h1-8,15H,9-11,18H2.
What are the key properties of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine?
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine has a molecular weight of 299.39 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine is sourced from PubChem (CID 65403749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).