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

C26H22ClN3O4S — CID 10907320

IUPAC(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClN3O4S/c27-19-9-4-16(5-10-19)17-6-11-20(12-7-17)35-21-13-8-18(23(21)24(31)32)15-30-25(33)28-22-3-1-2-14-29(22)26(30)34/h1-7,9-12,14,18,21,23H,8,13,15H2,(H,31,32)/t18-,21-,23-/m0/s1
InChIKeyQOOGIVWLICWQOB-HARLFGEKSA-N
MW508.00 g/mol
LogP4.45
Rot. Bonds6

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

(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 10907320) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID10907320
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClN3O4S/c27-19-9-4-16(5-10-19)17-6-11-20(12-7-17)35-21-13-8-18(23(21)24(31)32)15-30-25(33)28-22-3-1-2-14-29(22)26(30)34/h1-7,9-12,14,18,21,23H,8,13,15H2,(H,31,32)/t18-,21-,23-/m0/s1
InChIKeyQOOGIVWLICWQOB-HARLFGEKSA-N
XLogP4.45
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 10907320) is (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is QOOGIVWLICWQOB-HARLFGEKSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c27-19-9-4-16(5-10-19)17-6-11-20(12-7-17)35-21-13-8-18(23(21)24(31)32)15-30-25(33)28-22-3-1-2-14-29(22)26(30)34/h1-7,9-12,14,18,21,23H,8,13,15H2,(H,31,32)/t18-,21-,23-/m0/s1.
What are the key properties of (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 508.00 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(2,4-dioxopyrido[1,2-a][1,3,5]triazin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 10907320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).