2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile

C21H19N5O3S — CID 98749122

About 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile

2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile (PubChem CID 98749122) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
• PubChem CID: 98749122
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
• SMILES: COc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C(C)C)c3C#N)C2=O)cc1
• InChI: InChI=1S/C21H19N5O3S/c1-11(2)18-14(9-22)19(24)25-20(15(18)10-23)30-16-8-17(27)26(21(16)28)12-4-6-13(29-3)7-5-12/h4-7,11,16H,8H2,1-3H3,(H2,24,25)/t16-/m1/s1
• InChIKey: JYDXEDPTLFTESX-MRXNPFEDSA-N
• XLogP: 2.96
• TPSA: 133.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile (CID 98749122) is 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile is COc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C(C)C)c3C#N)C2=O)cc1.

What is the InChIKey of 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?

The InChIKey is JYDXEDPTLFTESX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-11(2)18-14(9-22)19(24)25-20(15(18)10-23)30-16-8-17(27)26(21(16)28)12-4-6-13(29-3)7-5-12/h4-7,11,16H,8H2,1-3H3,(H2,24,25)/t16-/m1/s1.

What are the key properties of 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?

2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile has a molecular weight of 421.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 98749122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).