2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C23H19N5O2S2 — CID 118541909

IUPAC2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccsc1
InChIInChI=1S/C23H19N5O2S2/c1-15-7-8-20-24-17(11-21(29)27(20)12-15)14-32-23-26-25-22(16-9-10-31-13-16)28(23)18-5-3-4-6-19(18)30-2/h3-13H,14H2,1-2H3
InChIKeyNDPFUUNQKTYOFC-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.61
Rot. Bonds6

About 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 118541909) has the molecular formula C23H19N5O2S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID118541909
Molecular FormulaC23H19N5O2S2
Molecular Weight461.57 g/mol
Exact Mass461.10
IUPAC Name2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccsc1
InChIInChI=1S/C23H19N5O2S2/c1-15-7-8-20-24-17(11-21(29)27(20)12-15)14-32-23-26-25-22(16-9-10-31-13-16)28(23)18-5-3-4-6-19(18)30-2/h3-13H,14H2,1-2H3
InChIKeyNDPFUUNQKTYOFC-UHFFFAOYSA-N
XLogP4.61
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

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-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541908
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46791066
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
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16532750
7-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526517
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994
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
7-chloro-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60617229
2-methoxy-N-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 50802218
7-methyl-2-[(2-methylphenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42904358
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 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) is 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccccc1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccsc1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NDPFUUNQKTYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S2/c1-15-7-8-20-24-17(11-21(29)27(20)12-15)14-32-23-26-25-22(16-9-10-31-13-16)28(23)18-5-3-4-6-19(18)30-2/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 461.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118541909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).