2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C13H10ClN3O2S — CID 8537639

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)c2ccc(Cl)s2)c(=O)c(C#N)c1C
InChIInChI=1S/C13H10ClN3O2S/c1-7-8(2)16-17(13(19)9(7)5-15)6-10(18)11-3-4-12(14)20-11/h3-4H,6H2,1-2H3
InChIKeyJNPDUWKVQDWZFF-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.33
Rot. Bonds3

About 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 8537639) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID8537639
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)c2ccc(Cl)s2)c(=O)c(C#N)c1C
InChIInChI=1S/C13H10ClN3O2S/c1-7-8(2)16-17(13(19)9(7)5-15)6-10(18)11-3-4-12(14)20-11/h3-4H,6H2,1-2H3
InChIKeyJNPDUWKVQDWZFF-UHFFFAOYSA-N
XLogP2.33
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 8537639) is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CC(=O)c2ccc(Cl)s2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is JNPDUWKVQDWZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-7-8(2)16-17(13(19)9(7)5-15)6-10(18)11-3-4-12(14)20-11/h3-4H,6H2,1-2H3.
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 307.76 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 8537639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).