1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

C20H22N4O2S2 — CID 131672500

IUPAC1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
SMILESCc1ccc(CN2CCC3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)s1
InChIInChI=1S/C20H22N4O2S2/c1-14-4-5-16(28-14)11-22-8-6-20(13-22)7-9-23-17(25)18(26)24(21-19(20)23)12-15-3-2-10-27-15/h2-5,10H,6-9,11-13H2,1H3
InChIKeyXRCBYHHIZJAWSD-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.43
Rot. Bonds4

About 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (PubChem CID 131672500) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
PubChem CID131672500
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
SMILESCc1ccc(CN2CCC3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)s1
InChIInChI=1S/C20H22N4O2S2/c1-14-4-5-16(28-14)11-22-8-6-20(13-22)7-9-23-17(25)18(26)24(21-19(20)23)12-15-3-2-10-27-15/h2-5,10H,6-9,11-13H2,1H3
InChIKeyXRCBYHHIZJAWSD-UHFFFAOYSA-N
XLogP2.43
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (CID 131672500) is 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is Cc1ccc(CN2CCC3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)s1.
What is the InChIKey of 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The InChIKey is XRCBYHHIZJAWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-14-4-5-16(28-14)11-22-8-6-20(13-22)7-9-23-17(25)18(26)24(21-19(20)23)12-15-3-2-10-27-15/h2-5,10H,6-9,11-13H2,1H3.
What are the key properties of 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione has a molecular weight of 414.56 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131672500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).