[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C18H18N2O6S — CID 8574101

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O6S/c1-20(8-12-4-5-27-10-12)16(21)9-24-17(22)7-19-18(23)13-2-3-14-15(6-13)26-11-25-14/h2-6,10H,7-9,11H2,1H3,(H,19,23)
InChIKeyNNTZOTTVMKEYRO-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.41
Rot. Bonds7

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 8574101) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID8574101
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O6S/c1-20(8-12-4-5-27-10-12)16(21)9-24-17(22)7-19-18(23)13-2-3-14-15(6-13)26-11-25-14/h2-6,10H,7-9,11H2,1H3,(H,19,23)
InChIKeyNNTZOTTVMKEYRO-UHFFFAOYSA-N
XLogP1.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201305
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
N-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27827538
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-(4-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883708
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574299
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 8574101) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is CN(Cc1ccsc1)C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is NNTZOTTVMKEYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-20(8-12-4-5-27-10-12)16(21)9-24-17(22)7-19-18(23)13-2-3-14-15(6-13)26-11-25-14/h2-6,10H,7-9,11H2,1H3,(H,19,23).
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 390.42 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 8574101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).