methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate

C19H22N4O4S — CID 55876951

IUPACmethyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C
InChIInChI=1S/C19H22N4O4S/c1-10-12(11(2)20-16-15(10)17(26-4)22-23(16)3)6-7-14(24)21-18-13(8-9-28-18)19(25)27-5/h8-9H,6-7H2,1-5H3,(H,21,24)
InChIKeySHLAUYHLYCJSJO-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.01
Rot. Bonds6

About methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate

methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 55876951) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate
PubChem CID55876951
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Namemethyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C
InChIInChI=1S/C19H22N4O4S/c1-10-12(11(2)20-16-15(10)17(26-4)22-23(16)3)6-7-14(24)21-18-13(8-9-28-18)19(25)27-5/h8-9H,6-7H2,1-5H3,(H,21,24)
InChIKeySHLAUYHLYCJSJO-UHFFFAOYSA-N
XLogP3.01
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate (CID 55876951) is methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C.
What is the InChIKey of methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is SHLAUYHLYCJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-10-12(11(2)20-16-15(10)17(26-4)22-23(16)3)6-7-14(24)21-18-13(8-9-28-18)19(25)27-5/h8-9H,6-7H2,1-5H3,(H,21,24).
What are the key properties of methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate?
methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 55876951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).