[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C20H20N2O8S — CID 30990190

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)s1
InChIInChI=1S/C20H20N2O8S/c1-20(2,3)19(25)21-8-11-4-5-17(31-11)14(23)9-28-18(24)12-6-15-16(30-10-29-15)7-13(12)22(26)27/h4-7H,8-10H2,1-3H3,(H,21,25)
InChIKeyWZMJPGIXMUWJEC-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.09
Rot. Bonds7

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 30990190) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID30990190
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)s1
InChIInChI=1S/C20H20N2O8S/c1-20(2,3)19(25)21-8-11-4-5-17(31-11)14(23)9-28-18(24)12-6-15-16(30-10-29-15)7-13(12)22(26)27/h4-7H,8-10H2,1-3H3,(H,21,25)
InChIKeyWZMJPGIXMUWJEC-UHFFFAOYSA-N
XLogP3.09
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 31982134
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55448403
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 30989456
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193907
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 8588200
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194108
N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 24641513
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 43028543
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194012
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035925

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 30990190) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)s1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is WZMJPGIXMUWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-20(2,3)19(25)21-8-11-4-5-17(31-11)14(23)9-28-18(24)12-6-15-16(30-10-29-15)7-13(12)22(26)27/h4-7H,8-10H2,1-3H3,(H,21,25).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 30990190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).