4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C9H11NO3S2 — CID 79139066

IUPAC4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCN(C)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C9H11NO3S2/c1-10(2)8(11)5-14-6-3-7(9(12)13)15-4-6/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyVVYOIULSNXRCDE-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.63
Rot. Bonds4

About 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79139066) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79139066
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCN(C)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C9H11NO3S2/c1-10(2)8(11)5-14-6-3-7(9(12)13)15-4-6/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyVVYOIULSNXRCDE-UHFFFAOYSA-N
XLogP1.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79139066) is 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CN(C)C(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is VVYOIULSNXRCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S2/c1-10(2)8(11)5-14-6-3-7(9(12)13)15-4-6/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).