(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione

C20H18N4O4S — CID 1395428

IUPAC(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C[C@H](Sc3n[nH]c(-c4ccccc4)n3)C2=O)c1
InChIInChI=1S/C20H18N4O4S/c1-27-13-8-9-15(28-2)14(10-13)24-17(25)11-16(19(24)26)29-20-21-18(22-23-20)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,21,22,23)/t16-/m0/s1
InChIKeyQHZGPRYAVRTPSO-INIZCTEOSA-N
MW410.46 g/mol
LogP2.91
Rot. Bonds6

About (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione

(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 1395428) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID1395428
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C[C@H](Sc3n[nH]c(-c4ccccc4)n3)C2=O)c1
InChIInChI=1S/C20H18N4O4S/c1-27-13-8-9-15(28-2)14(10-13)24-17(25)11-16(19(24)26)29-20-21-18(22-23-20)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,21,22,23)/t16-/m0/s1
InChIKeyQHZGPRYAVRTPSO-INIZCTEOSA-N
XLogP2.91
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1388509
3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 2931430
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2891000
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1167712
1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2918451
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141
1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2932531
(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1319629
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34666626
1-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3729955

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (CID 1395428) is (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is COc1ccc(OC)c(N2C(=O)C[C@H](Sc3n[nH]c(-c4ccccc4)n3)C2=O)c1.
What is the InChIKey of (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is QHZGPRYAVRTPSO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-27-13-8-9-15(28-2)14(10-13)24-17(25)11-16(19(24)26)29-20-21-18(22-23-20)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 410.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1395428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).