ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate

C17H17NO5S — CID 673523

IUPACethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C17H17NO5S/c1-4-21-17(20)14-9(2)10(3)24-16(14)18-15(19)11-5-6-12-13(7-11)23-8-22-12/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyQCODLJVDBQPQFN-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 673523) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID673523
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Nameethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C17H17NO5S/c1-4-21-17(20)14-9(2)10(3)24-16(14)18-15(19)11-5-6-12-13(7-11)23-8-22-12/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyQCODLJVDBQPQFN-UHFFFAOYSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673535
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
ethyl 6-acetyl-2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40959584
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23761030
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
ethyl 2-[[3-(dimethylamino)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 673523) is ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1C.
What is the InChIKey of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QCODLJVDBQPQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-4-21-17(20)14-9(2)10(3)24-16(14)18-15(19)11-5-6-12-13(7-11)23-8-22-12/h5-7H,4,8H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 673523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).