[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate

C14H14N2O4S — CID 7774376

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccc[n+]1[O-])c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-10(12-6-4-8-21-12)15-13(17)9-20-14(18)11-5-2-3-7-16(11)19/h2-8,10H,9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyCWTDSQCDUSTFTK-JTQLQIEISA-N
MW306.34 g/mol
LogP1.42
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774376) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774376
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccc[n+]1[O-])c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-10(12-6-4-8-21-12)15-13(17)9-20-14(18)11-5-2-3-7-16(11)19/h2-8,10H,9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyCWTDSQCDUSTFTK-JTQLQIEISA-N
XLogP1.42
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803144
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7949746
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849630
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663634
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 7260131
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560451
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-benzamidobenzoate
CID 7835723

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7774376) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@H](NC(=O)COC(=O)c1cccc[n+]1[O-])c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is CWTDSQCDUSTFTK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-10(12-6-4-8-21-12)15-13(17)9-20-14(18)11-5-2-3-7-16(11)19/h2-8,10H,9H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).