4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C13H16N2O4S2 — CID 79132700

IUPAC4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCN(CC(=O)NC1CC1)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4S2/c1-15(5-11(16)14-8-2-3-8)12(17)7-20-9-4-10(13(18)19)21-6-9/h4,6,8H,2-3,5,7H2,1H3,(H,14,16)(H,18,19)
InChIKeySZWMSSWULYELII-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.28
Rot. Bonds7

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

4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79132700) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79132700
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCN(CC(=O)NC1CC1)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4S2/c1-15(5-11(16)14-8-2-3-8)12(17)7-20-9-4-10(13(18)19)21-6-9/h4,6,8H,2-3,5,7H2,1H3,(H,14,16)(H,18,19)
InChIKeySZWMSSWULYELII-UHFFFAOYSA-N
XLogP1.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79132700) is 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CN(CC(=O)NC1CC1)C(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is SZWMSSWULYELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-15(5-11(16)14-8-2-3-8)12(17)7-20-9-4-10(13(18)19)21-6-9/h4,6,8H,2-3,5,7H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79132700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).