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

C15H17ClN4OS — CID 9279530

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCCN(Cc1ccc(Cl)s1)Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C15H17ClN4OS/c1-4-19(8-12-5-6-14(16)22-12)9-20-15(21)13(7-17)10(2)11(3)18-20/h5-6H,4,8-9H2,1-3H3
InChIKeyUDUNWWOGPAEPNL-UHFFFAOYSA-N
MW336.85 g/mol
LogP2.93
Rot. Bonds5

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

2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 9279530) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID9279530
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCCN(Cc1ccc(Cl)s1)Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C15H17ClN4OS/c1-4-19(8-12-5-6-14(16)22-12)9-20-15(21)13(7-17)10(2)11(3)18-20/h5-6H,4,8-9H2,1-3H3
InChIKeyUDUNWWOGPAEPNL-UHFFFAOYSA-N
XLogP2.93
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9318110
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 17474772
5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile
CID 51106408
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9234677
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 18128366
2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 38874534
2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 95584344
3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 55387330
2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8537229
2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 86908502
5,6-dimethyl-2-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-3-oxopyridazine-4-carbonitrile
CID 51097185

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 9279530) is 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is CCN(Cc1ccc(Cl)s1)Cn1nc(C)c(C)c(C#N)c1=O.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is UDUNWWOGPAEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-4-19(8-12-5-6-14(16)22-12)9-20-15(21)13(7-17)10(2)11(3)18-20/h5-6H,4,8-9H2,1-3H3.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 336.85 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9279530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).