6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile

C17H10N2O3S — CID 45486507

IUPAC6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccsc2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C17H10N2O3S/c18-7-13-12(11-3-4-23-8-11)6-14(19-17(13)20)10-1-2-15-16(5-10)22-9-21-15/h1-6,8H,9H2,(H,19,20)
InChIKeyUOQIBQMGRCDHQE-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.37
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile

6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile (PubChem CID 45486507) has the molecular formula C17H10N2O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
PubChem CID45486507
Molecular FormulaC17H10N2O3S
Molecular Weight322.35 g/mol
Exact Mass322.04
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccsc2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C17H10N2O3S/c18-7-13-12(11-3-4-23-8-11)6-14(19-17(13)20)10-1-2-15-16(5-10)22-9-21-15/h1-6,8H,9H2,(H,19,20)
InChIKeyUOQIBQMGRCDHQE-UHFFFAOYSA-N
XLogP3.37
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 13381269
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129
4,6-bis(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656390
4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584533
6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 801338
6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656656
4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585647
2-oxo-4-pyridin-4-yl-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 146048213
2-oxo-6-pyridin-4-yl-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 13088650
4-(3-methylphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656626
8-methyl-6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 71891221
4-(4-methoxyphenyl)-2-oxo-6-pyridin-4-yl-1H-pyridine-3-carbonitrile
CID 11493199

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile (CID 45486507) is 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccsc2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The InChIKey is UOQIBQMGRCDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O3S/c18-7-13-12(11-3-4-23-8-11)6-14(19-17(13)20)10-1-2-15-16(5-10)22-9-21-15/h1-6,8H,9H2,(H,19,20).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile has a molecular weight of 322.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 45486507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).