2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate

C21H23NO7S — CID 4088680

IUPAC2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H23NO7S/c1-6-26-19(24)15-11(2)16(20(25)29-21(3,4)5)30-18(15)22-17(23)12-7-8-13-14(9-12)28-10-27-13/h7-9H,6,10H2,1-5H3,(H,22,23)
InChIKeyXLVAPQZJEHFPJX-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.17
Rot. Bonds5

About 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4088680) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID4088680
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H23NO7S/c1-6-26-19(24)15-11(2)16(20(25)29-21(3,4)5)30-18(15)22-17(23)12-7-8-13-14(9-12)28-10-27-13/h7-9H,6,10H2,1-5H3,(H,22,23)
InChIKeyXLVAPQZJEHFPJX-UHFFFAOYSA-N
XLogP4.17
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23761030
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673535
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855
ethyl 6-acetyl-2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40959584

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate (CID 4088680) is 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XLVAPQZJEHFPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-6-26-19(24)15-11(2)16(20(25)29-21(3,4)5)30-18(15)22-17(23)12-7-8-13-14(9-12)28-10-27-13/h7-9H,6,10H2,1-5H3,(H,22,23).
What are the key properties of 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 433.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4088680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).