N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline

C17H19NOS — CID 79222550

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline
SMILESCCOc1cccc(NCC2Cc3ccccc3S2)c1
InChIInChI=1S/C17H19NOS/c1-2-19-15-8-5-7-14(11-15)18-12-16-10-13-6-3-4-9-17(13)20-16/h3-9,11,16,18H,2,10,12H2,1H3
InChIKeyASHOATSFNJBRIN-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.21
Rot. Bonds5

About N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline (PubChem CID 79222550) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline
PubChem CID79222550
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline
SMILESCCOc1cccc(NCC2Cc3ccccc3S2)c1
InChIInChI=1S/C17H19NOS/c1-2-19-15-8-5-7-14(11-15)18-12-16-10-13-6-3-4-9-17(13)20-16/h3-9,11,16,18H,2,10,12H2,1H3
InChIKeyASHOATSFNJBRIN-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline (CID 79222550) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline is CCOc1cccc(NCC2Cc3ccccc3S2)c1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline?
The InChIKey is ASHOATSFNJBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-2-19-15-8-5-7-14(11-15)18-12-16-10-13-6-3-4-9-17(13)20-16/h3-9,11,16,18H,2,10,12H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline has a molecular weight of 285.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline is sourced from PubChem (CID 79222550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).