3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one

C22H22N4O3S — CID 131672222

IUPAC3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
SMILESCOc1ccc(-c2nnc3n(c2=O)CCC32CCN(C(=O)Cc3cccs3)C2)cc1
InChIInChI=1S/C22H22N4O3S/c1-29-16-6-4-15(5-7-16)19-20(28)26-11-9-22(21(26)24-23-19)8-10-25(14-22)18(27)13-17-3-2-12-30-17/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDRANZVHWBCVXLA-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.49
Rot. Bonds4

About 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one

3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one (PubChem CID 131672222) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
PubChem CID131672222
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
SMILESCOc1ccc(-c2nnc3n(c2=O)CCC32CCN(C(=O)Cc3cccs3)C2)cc1
InChIInChI=1S/C22H22N4O3S/c1-29-16-6-4-15(5-7-16)19-20(28)26-11-9-22(21(26)24-23-19)8-10-25(14-22)18(27)13-17-3-2-12-30-17/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDRANZVHWBCVXLA-UHFFFAOYSA-N
XLogP2.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1'-(3-methylbenzoyl)-3-phenylspiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
CID 131672208
3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
CID 131669675
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 46045173
1-[(4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone
CID 97397625
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
(1-amino-2-thiophen-2-ylethylidene)-[2-(4-methoxyphenoxy)acetyl]oxyazanium
CID 5078126
1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231207
4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890597
5-[(4-methoxyphenoxy)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3751432
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9267280

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one (CID 131672222) is 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one is COc1ccc(-c2nnc3n(c2=O)CCC32CCN(C(=O)Cc3cccs3)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
The InChIKey is DRANZVHWBCVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-29-16-6-4-15(5-7-16)19-20(28)26-11-9-22(21(26)24-23-19)8-10-25(14-22)18(27)13-17-3-2-12-30-17/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one?
3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one has a molecular weight of 422.51 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one is sourced from PubChem (CID 131672222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).