[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C35H25Cl2N5O5S — CID 21173019

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21173019) has the molecular formula C35H25Cl2N5O5S and a molecular weight of 698.59 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21173019
• Molecular Formula: C35H25Cl2N5O5S
• Molecular Weight: 698.59 g/mol
• Exact Mass: 697.10
• IUPAC Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CC(C)c1ccc(-c2c(C#N)c(N)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(Cl)c(Cl)c5)cc4)C3=O)c2C#N)cc1
• InChI: InChI=1S/C35H25Cl2N5O5S/c1-18(2)19-3-5-20(6-4-19)31-24(15-38)32(40)41-33(25(31)16-39)48-29-14-30(44)42(34(29)45)23-10-7-21(8-11-23)35(46)47-17-28(43)22-9-12-26(36)27(37)13-22/h3-13,18,29H,14,17H2,1-2H3,(H2,40,41)
• InChIKey: PWPHWYAJZPXFRP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 167.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21173019) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CC(C)c1ccc(-c2c(C#N)c(N)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(Cl)c(Cl)c5)cc4)C3=O)c2C#N)cc1.

What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is PWPHWYAJZPXFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25Cl2N5O5S/c1-18(2)19-3-5-20(6-4-19)31-24(15-38)32(40)41-33(25(31)16-39)48-29-14-30(44)42(34(29)45)23-10-7-21(8-11-23)35(46)47-17-28(43)22-9-12-26(36)27(37)13-22/h3-13,18,29H,14,17H2,1-2H3,(H2,40,41).

What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 698.59 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21173019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).