methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

C21H18N4O4S2 — CID 27443693

IUPACmethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3ccc(OC)cc3)cc12
InChIInChI=1S/C21H18N4O4S2/c1-28-14-5-3-13(4-6-14)16-11-17-20(22-8-9-25(17)24-16)31-12-18(26)23-15-7-10-30-19(15)21(27)29-2/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyAPZBDWSJYQJQIZ-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.98
Rot. Bonds7

About methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 27443693) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID27443693
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC Namemethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3ccc(OC)cc3)cc12
InChIInChI=1S/C21H18N4O4S2/c1-28-14-5-3-13(4-6-14)16-11-17-20(22-8-9-25(17)24-16)31-12-18(26)23-15-7-10-30-19(15)21(27)29-2/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyAPZBDWSJYQJQIZ-UHFFFAOYSA-N
XLogP3.98
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 27443693) is methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3ccc(OC)cc3)cc12.
What is the InChIKey of methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is APZBDWSJYQJQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-28-14-5-3-13(4-6-14)16-11-17-20(22-8-9-25(17)24-16)31-12-18(26)23-15-7-10-30-19(15)21(27)29-2/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 27443693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).