5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide

C19H21N3O5S — CID 1358420

IUPAC5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1C
InChIInChI=1S/C19H21N3O5S/c1-4-22(5-2)19(25)15-10(3)14(16(20)23)18(28-15)21-17(24)11-6-7-12-13(8-11)27-9-26-12/h6-8H,4-5,9H2,1-3H3,(H2,20,23)(H,21,24)
InChIKeyLNNPXWRJOQMIQV-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.62
Rot. Bonds6

About 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide

5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide (PubChem CID 1358420) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide
PubChem CID1358420
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1C
InChIInChI=1S/C19H21N3O5S/c1-4-22(5-2)19(25)15-10(3)14(16(20)23)18(28-15)21-17(24)11-6-7-12-13(8-11)27-9-26-12/h6-8H,4-5,9H2,1-3H3,(H2,20,23)(H,21,24)
InChIKeyLNNPXWRJOQMIQV-UHFFFAOYSA-N
XLogP2.62
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide?
The IUPAC name of 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide (CID 1358420) is 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide.
What is the SMILES notation for 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide?
The canonical SMILES for 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide is CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1C.
What is the InChIKey of 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide?
The InChIKey is LNNPXWRJOQMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-4-22(5-2)19(25)15-10(3)14(16(20)23)18(28-15)21-17(24)11-6-7-12-13(8-11)27-9-26-12/h6-8H,4-5,9H2,1-3H3,(H2,20,23)(H,21,24).
What are the key properties of 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide?
5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide has a molecular weight of 403.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxole-5-carbonylamino)-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide is sourced from PubChem (CID 1358420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).