3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

C16H15NO2S2 — CID 83035302

IUPAC3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cc3ccccc3s2)sc(C(=O)O)c1N
InChIInChI=1S/C16H15NO2S2/c1-8(2)12-13(17)15(16(18)19)21-14(12)11-7-9-5-3-4-6-10(9)20-11/h3-8H,17H2,1-2H3,(H,18,19)
InChIKeyWUITYPQCGWJRNY-UHFFFAOYSA-N
MW317.44 g/mol
LogP5.03
Rot. Bonds3

About 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83035302) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83035302
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cc3ccccc3s2)sc(C(=O)O)c1N
InChIInChI=1S/C16H15NO2S2/c1-8(2)12-13(17)15(16(18)19)21-14(12)11-7-9-5-3-4-6-10(9)20-11/h3-8H,17H2,1-2H3,(H,18,19)
InChIKeyWUITYPQCGWJRNY-UHFFFAOYSA-N
XLogP5.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83035302) is 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is CC(C)c1c(-c2cc3ccccc3s2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is WUITYPQCGWJRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-8(2)12-13(17)15(16(18)19)21-14(12)11-7-9-5-3-4-6-10(9)20-11/h3-8H,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 317.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).