[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C37H23N5O5S2 — CID 21172883

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172883) has the molecular formula C37H23N5O5S2 and a molecular weight of 681.76 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172883
• Molecular Formula: C37H23N5O5S2
• Molecular Weight: 681.76 g/mol
• Exact Mass: 681.11
• IUPAC Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1c(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc5c(c4)Cc4ccccc4-5)cc3)C2=O)c(C#N)c1-c1cccs1
• InChI: InChI=1S/C37H23N5O5S2/c38-17-27-33(30-6-3-13-48-30)28(18-39)35(41-34(27)40)49-31-16-32(44)42(36(31)45)24-10-7-20(8-11-24)37(46)47-19-29(43)22-9-12-26-23(15-22)14-21-4-1-2-5-25(21)26/h1-13,15,31H,14,16,19H2,(H2,40,41)
• InChIKey: IZTGOPBWNQBPSK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 167.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.76
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172883) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1c(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc5c(c4)Cc4ccccc4-5)cc3)C2=O)c(C#N)c1-c1cccs1.

What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is IZTGOPBWNQBPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5O5S2/c38-17-27-33(30-6-3-13-48-30)28(18-39)35(41-34(27)40)49-31-16-32(44)42(36(31)45)24-10-7-20(8-11-24)37(46)47-19-29(43)22-9-12-26-23(15-22)14-21-4-1-2-5-25(21)26/h1-13,15,31H,14,16,19H2,(H2,40,41).

What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 681.76 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).