4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C13H18N2O4S2 — CID 79132226

IUPAC4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCCCNC(=O)CN(C)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4S2/c1-3-4-14-11(16)6-15(2)12(17)8-20-9-5-10(13(18)19)21-7-9/h5,7H,3-4,6,8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyCUQMGJKPOSCVJG-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.52
Rot. Bonds8

About 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79132226) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79132226
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCCCNC(=O)CN(C)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4S2/c1-3-4-14-11(16)6-15(2)12(17)8-20-9-5-10(13(18)19)21-7-9/h5,7H,3-4,6,8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyCUQMGJKPOSCVJG-UHFFFAOYSA-N
XLogP1.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79132226) is 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CCCNC(=O)CN(C)C(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is CUQMGJKPOSCVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-3-4-14-11(16)6-15(2)12(17)8-20-9-5-10(13(18)19)21-7-9/h5,7H,3-4,6,8H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79132226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).