3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one

C20H18N4O5S — CID 11327772

IUPAC3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one
SMILESCOc1ccc(Nc2nnc(-c3cc4c(CO)cnc(C)c4oc3=O)s2)c(OC)c1
InChIInChI=1S/C20H18N4O5S/c1-10-17-13(11(9-25)8-21-10)7-14(19(26)29-17)18-23-24-20(30-18)22-15-5-4-12(27-2)6-16(15)28-3/h4-8,25H,9H2,1-3H3,(H,22,24)
InChIKeyHSCZBWHTXGVHGP-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.27
Rot. Bonds6

About 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one

3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one (PubChem CID 11327772) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one.

Molecular Properties

Compound Name3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one
PubChem CID11327772
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one
SMILESCOc1ccc(Nc2nnc(-c3cc4c(CO)cnc(C)c4oc3=O)s2)c(OC)c1
InChIInChI=1S/C20H18N4O5S/c1-10-17-13(11(9-25)8-21-10)7-14(19(26)29-17)18-23-24-20(30-18)22-15-5-4-12(27-2)6-16(15)28-3/h4-8,25H,9H2,1-3H3,(H,22,24)
InChIKeyHSCZBWHTXGVHGP-UHFFFAOYSA-N
XLogP3.27
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
N-(2,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 50742985
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870
N-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 15955916
N-(2,4-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-(3-methylphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
CID 24761612
N-(5-chloro-2,4-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 22588292
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3304590
[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate
CID 22424675
N-(3,4-dimethylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 4088801
[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl butanoate
CID 22424590
5-(hydroxymethyl)-2-imino-N-(2-methoxyphenyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4280863
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 2345637

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one?
The IUPAC name of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one (CID 11327772) is 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one.
What is the SMILES notation for 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one?
The canonical SMILES for 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one is COc1ccc(Nc2nnc(-c3cc4c(CO)cnc(C)c4oc3=O)s2)c(OC)c1.
What is the InChIKey of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one?
The InChIKey is HSCZBWHTXGVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-10-17-13(11(9-25)8-21-10)7-14(19(26)29-17)18-23-24-20(30-18)22-15-5-4-12(27-2)6-16(15)28-3/h4-8,25H,9H2,1-3H3,(H,22,24).
What are the key properties of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one?
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one has a molecular weight of 426.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one is sourced from PubChem (CID 11327772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).