4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid

C13H16N2O5S — CID 66221609

IUPAC4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid
SMILESCN(CC(=O)NC1COCC1C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C13H16N2O5S/c1-15(12(17)10-3-2-4-21-10)5-11(16)14-9-7-20-6-8(9)13(18)19/h2-4,8-9H,5-7H2,1H3,(H,14,16)(H,18,19)
InChIKeyNEWTVHOAVRPACR-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.04
Rot. Bonds5

About 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid

4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 66221609) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid
PubChem CID66221609
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid
SMILESCN(CC(=O)NC1COCC1C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C13H16N2O5S/c1-15(12(17)10-3-2-4-21-10)5-11(16)14-9-7-20-6-8(9)13(18)19/h2-4,8-9H,5-7H2,1H3,(H,14,16)(H,18,19)
InChIKeyNEWTVHOAVRPACR-UHFFFAOYSA-N
XLogP0.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid (CID 66221609) is 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid is CN(CC(=O)NC1COCC1C(=O)O)C(=O)c1cccs1.
What is the InChIKey of 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is NEWTVHOAVRPACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-15(12(17)10-3-2-4-21-10)5-11(16)14-9-7-20-6-8(9)13(18)19/h2-4,8-9H,5-7H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid?
4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66221609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).