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

C24H18N4O3S2 — CID 27371690

IUPACmethyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C24H18N4O3S2/c1-31-24(30)22-18(9-12-32-22)26-21(29)14-33-23-20-13-19(27-28(20)11-10-25-23)17-8-4-6-15-5-2-3-7-16(15)17/h2-13H,14H2,1H3,(H,26,29)
InChIKeyKGHUYMNIOGKEJI-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.13
Rot. Bonds6

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

methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 27371690) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID27371690
Molecular FormulaC24H18N4O3S2
Molecular Weight474.57 g/mol
Exact Mass474.08
IUPAC Namemethyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C24H18N4O3S2/c1-31-24(30)22-18(9-12-32-22)26-21(29)14-33-23-20-13-19(27-28(20)11-10-25-23)17-8-4-6-15-5-2-3-7-16(15)17/h2-13H,14H2,1H3,(H,26,29)
InChIKeyKGHUYMNIOGKEJI-UHFFFAOYSA-N
XLogP5.13
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (CID 27371690) is methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12.
What is the InChIKey of methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is KGHUYMNIOGKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-31-24(30)22-18(9-12-32-22)26-21(29)14-33-23-20-13-19(27-28(20)11-10-25-23)17-8-4-6-15-5-2-3-7-16(15)17/h2-13H,14H2,1H3,(H,26,29).
What are the key properties of methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 474.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 27371690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).