[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C18H18N2O6S — CID 18085273

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H18N2O6S/c1-10(16(21)20-18(23)19-2)26-17(22)15-6-5-14(27-15)11-3-4-12-13(9-11)25-8-7-24-12/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,21,23)
InChIKeyOWIUWGGYJZIBAQ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.19
Rot. Bonds4

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 18085273) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
PubChem CID18085273
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H18N2O6S/c1-10(16(21)20-18(23)19-2)26-17(22)15-6-5-14(27-15)11-3-4-12-13(9-11)25-8-7-24-12/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,21,23)
InChIKeyOWIUWGGYJZIBAQ-UHFFFAOYSA-N
XLogP2.19
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146722
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 46616954
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892493
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 27531171
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253138
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067071
N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
CID 119498871
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030532
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16524144
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 15945194

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 18085273) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The InChIKey is OWIUWGGYJZIBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-10(16(21)20-18(23)19-2)26-17(22)15-6-5-14(27-15)11-3-4-12-13(9-11)25-8-7-24-12/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,21,23).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 18085273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).