3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid

C12H15NO4S2 — CID 66249495

IUPAC3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)CSc1cccs1
InChIInChI=1S/C12H15NO4S2/c1-12(11(15)16)7-17-5-8(12)13-9(14)6-19-10-3-2-4-18-10/h2-4,8H,5-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBUTTYNGOWLLZNQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.45
Rot. Bonds5

About 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid

3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid (PubChem CID 66249495) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid
PubChem CID66249495
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)CSc1cccs1
InChIInChI=1S/C12H15NO4S2/c1-12(11(15)16)7-17-5-8(12)13-9(14)6-19-10-3-2-4-18-10/h2-4,8H,5-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBUTTYNGOWLLZNQ-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66250152
3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66250926
4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249930
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 80644457
3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid
CID 66255665
4-[(2-cyclopentylacetyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256630
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250277
4-(furan-2-ylmethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66248963
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid (CID 66249495) is 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)CSc1cccs1.
What is the InChIKey of 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid?
The InChIKey is BUTTYNGOWLLZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-12(11(15)16)7-17-5-8(12)13-9(14)6-19-10-3-2-4-18-10/h2-4,8H,5-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid?
3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66249495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).