(1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid

C27H25N3O4S2 — CID 11092551

IUPAC(1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid
SMILESCSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H25N3O4S2/c1-35-20-10-5-17(6-11-20)18-7-12-21(13-8-18)36-22-14-9-19(24(22)25(31)32)16-30-26(33)28-23-4-2-3-15-29(23)27(30)34/h2-8,10-13,15,19,22,24H,9,14,16H2,1H3,(H,31,32)/t19-,22-,24-/m0/s1
InChIKeyFWGPCZGIMGDSOM-APTRMMRNSA-N
MW519.65 g/mol
LogP4.52
Rot. Bonds7

About (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid

(1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid (PubChem CID 11092551) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid
PubChem CID11092551
Molecular FormulaC27H25N3O4S2
Molecular Weight519.65 g/mol
Exact Mass519.13
IUPAC Name(1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid
SMILESCSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H25N3O4S2/c1-35-20-10-5-17(6-11-20)18-7-12-21(13-8-18)36-22-14-9-19(24(22)25(31)32)16-30-26(33)28-23-4-2-3-15-29(23)27(30)34/h2-8,10-13,15,19,22,24H,9,14,16H2,1H3,(H,31,32)/t19-,22-,24-/m0/s1
InChIKeyFWGPCZGIMGDSOM-APTRMMRNSA-N
XLogP4.52
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid (CID 11092551) is (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid is CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is FWGPCZGIMGDSOM-APTRMMRNSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-35-20-10-5-17(6-11-20)18-7-12-21(13-8-18)36-22-14-9-19(24(22)25(31)32)16-30-26(33)28-23-4-2-3-15-29(23)27(30)34/h2-8,10-13,15,19,22,24H,9,14,16H2,1H3,(H,31,32)/t19-,22-,24-/m0/s1.
What are the key properties of (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid?
(1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]-5-[4-(4-methylsulfanylphenyl)phenyl]sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 11092551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).