methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate

C19H14N2O5S — CID 1244329

IUPACmethyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2)csc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O5S/c1-24-19(23)16-13(12-3-2-6-20-8-12)9-27-18(16)21-17(22)11-4-5-14-15(7-11)26-10-25-14/h2-9H,10H2,1H3,(H,21,22)
InChIKeyIAGOJVBNJCFBHH-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.58
Rot. Bonds4

About methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate

methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate (PubChem CID 1244329) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate
PubChem CID1244329
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2)csc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O5S/c1-24-19(23)16-13(12-3-2-6-20-8-12)9-27-18(16)21-17(22)11-4-5-14-15(7-11)26-10-25-14/h2-9H,10H2,1H3,(H,21,22)
InChIKeyIAGOJVBNJCFBHH-UHFFFAOYSA-N
XLogP3.58
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate (CID 1244329) is methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate is COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate?
The InChIKey is IAGOJVBNJCFBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-24-19(23)16-13(12-3-2-6-20-8-12)9-27-18(16)21-17(22)11-4-5-14-15(7-11)26-10-25-14/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate?
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate is sourced from PubChem (CID 1244329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).