N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide

C7H12N2O3S — CID 112550621

IUPACN-(2-amino-2-oxoethoxy)thiolane-3-carboxamide
SMILESNC(=O)CONC(=O)C1CCSC1
InChIInChI=1S/C7H12N2O3S/c8-6(10)3-12-9-7(11)5-1-2-13-4-5/h5H,1-4H2,(H2,8,10)(H,9,11)
InChIKeyHBSDASBUDGNGMA-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.73
Rot. Bonds4

About N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide

N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide (PubChem CID 112550621) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethoxy)thiolane-3-carboxamide
PubChem CID112550621
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC NameN-(2-amino-2-oxoethoxy)thiolane-3-carboxamide
SMILESNC(=O)CONC(=O)C1CCSC1
InChIInChI=1S/C7H12N2O3S/c8-6(10)3-12-9-7(11)5-1-2-13-4-5/h5H,1-4H2,(H2,8,10)(H,9,11)
InChIKeyHBSDASBUDGNGMA-UHFFFAOYSA-N
XLogP-0.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide (CID 112550621) is N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide is NC(=O)CONC(=O)C1CCSC1.
What is the InChIKey of N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide?
The InChIKey is HBSDASBUDGNGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c8-6(10)3-12-9-7(11)5-1-2-13-4-5/h5H,1-4H2,(H2,8,10)(H,9,11).
What are the key properties of N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide?
N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide has a molecular weight of 204.25 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethoxy)thiolane-3-carboxamide is sourced from PubChem (CID 112550621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).