2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile

C23H16N6O2S2 — CID 130201657

IUPAC2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile
SMILESCOc1ccccc1-n1c(SCc2cc(=O)n3cc(C#N)ccc3n2)nnc1-c1cccs1
InChIInChI=1S/C23H16N6O2S2/c1-31-18-6-3-2-5-17(18)29-22(19-7-4-10-32-19)26-27-23(29)33-14-16-11-21(30)28-13-15(12-24)8-9-20(28)25-16/h2-11,13H,14H2,1H3
InChIKeyPFHATLLILZCOFY-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.18
Rot. Bonds6

About 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile

2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile (PubChem CID 130201657) has the molecular formula C23H16N6O2S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile
PubChem CID130201657
Molecular FormulaC23H16N6O2S2
Molecular Weight472.56 g/mol
Exact Mass472.08
IUPAC Name2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile
SMILESCOc1ccccc1-n1c(SCc2cc(=O)n3cc(C#N)ccc3n2)nnc1-c1cccs1
InChIInChI=1S/C23H16N6O2S2/c1-31-18-6-3-2-5-17(18)29-22(19-7-4-10-32-19)26-27-23(29)33-14-16-11-21(30)28-13-15(12-24)8-9-20(28)25-16/h2-11,13H,14H2,1H3
InChIKeyPFHATLLILZCOFY-UHFFFAOYSA-N
XLogP4.18
TPSA98.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541908
2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541909
7-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112780422
2-[[5-(furan-3-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541849
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 144970360
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46791066
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24666015
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile (CID 130201657) is 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile is COc1ccccc1-n1c(SCc2cc(=O)n3cc(C#N)ccc3n2)nnc1-c1cccs1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile?
The InChIKey is PFHATLLILZCOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2S2/c1-31-18-6-3-2-5-17(18)29-22(19-7-4-10-32-19)26-27-23(29)33-14-16-11-21(30)28-13-15(12-24)8-9-20(28)25-16/h2-11,13H,14H2,1H3.
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile?
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile has a molecular weight of 472.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile is sourced from PubChem (CID 130201657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).