2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid

C17H17NO2S — CID 79228516

IUPAC2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid
SMILESO=C(O)CN(CC1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c19-17(20)12-18(14-7-2-1-3-8-14)11-15-10-13-6-4-5-9-16(13)21-15/h1-9,15H,10-12H2,(H,19,20)
InChIKeyCQIFBZOHRLGSSB-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.29
Rot. Bonds5

About 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid

2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid (PubChem CID 79228516) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid
PubChem CID79228516
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid
SMILESO=C(O)CN(CC1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c19-17(20)12-18(14-7-2-1-3-8-14)11-15-10-13-6-4-5-9-16(13)21-15/h1-9,15H,10-12H2,(H,19,20)
InChIKeyCQIFBZOHRLGSSB-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid?
The IUPAC name of 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid (CID 79228516) is 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid is O=C(O)CN(CC1Cc2ccccc2S1)c1ccccc1.
What is the InChIKey of 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid?
The InChIKey is CQIFBZOHRLGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-17(20)12-18(14-7-2-1-3-8-14)11-15-10-13-6-4-5-9-16(13)21-15/h1-9,15H,10-12H2,(H,19,20).
What are the key properties of 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid?
2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid has a molecular weight of 299.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid is sourced from PubChem (CID 79228516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).