2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid

C17H15NO2S — CID 62699636

IUPAC2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid
SMILESCc1ccc(NC(C(=O)O)c2csc3ccccc23)cc1
InChIInChI=1S/C17H15NO2S/c1-11-6-8-12(9-7-11)18-16(17(19)20)14-10-21-15-5-3-2-4-13(14)15/h2-10,16,18H,1H3,(H,19,20)
InChIKeyGHRTXMHRKKQGPW-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.45
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid

2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid (PubChem CID 62699636) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid
PubChem CID62699636
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid
SMILESCc1ccc(NC(C(=O)O)c2csc3ccccc23)cc1
InChIInChI=1S/C17H15NO2S/c1-11-6-8-12(9-7-11)18-16(17(19)20)14-10-21-15-5-3-2-4-13(14)15/h2-10,16,18H,1H3,(H,19,20)
InChIKeyGHRTXMHRKKQGPW-UHFFFAOYSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid (CID 62699636) is 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid is Cc1ccc(NC(C(=O)O)c2csc3ccccc23)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid?
The InChIKey is GHRTXMHRKKQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-6-8-12(9-7-11)18-16(17(19)20)14-10-21-15-5-3-2-4-13(14)15/h2-10,16,18H,1H3,(H,19,20).
What are the key properties of 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid?
2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid has a molecular weight of 297.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid is sourced from PubChem (CID 62699636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).