[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate

C20H22N2O6S — CID 7774441

IUPAC[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)c2cccc[n+]2[O-])sc2c1CCCC2
InChIInChI=1S/C20H22N2O6S/c1-12(2)28-20(25)17-13-7-3-4-9-15(13)29-18(17)21-16(23)11-27-19(24)14-8-5-6-10-22(14)26/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,21,23)
InChIKeyXEHBIJPQIMNFTH-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.62
Rot. Bonds6

About [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774441) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774441
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)c2cccc[n+]2[O-])sc2c1CCCC2
InChIInChI=1S/C20H22N2O6S/c1-12(2)28-20(25)17-13-7-3-4-9-15(13)29-18(17)21-16(23)11-27-19(24)14-8-5-6-10-22(14)26/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,21,23)
InChIKeyXEHBIJPQIMNFTH-UHFFFAOYSA-N
XLogP2.62
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] pyridine-4-carboxylate
CID 2454611
propan-2-yl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42969421
propan-2-yl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3414274
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8613425
propan-2-yl 2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2453698
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate
CID 2461818
propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16543950
1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 16958719
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22200148
propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 86983189

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7774441) is [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate is CC(C)OC(=O)c1c(NC(=O)COC(=O)c2cccc[n+]2[O-])sc2c1CCCC2.
What is the InChIKey of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is XEHBIJPQIMNFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12(2)28-20(25)17-13-7-3-4-9-15(13)29-18(17)21-16(23)11-27-19(24)14-8-5-6-10-22(14)26/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,21,23).
What are the key properties of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).