propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

C27H23Cl2NO6S — CID 108721914

About propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108721914) has the molecular formula C27H23Cl2NO6S and a molecular weight of 560.46 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108721914
• Molecular Formula: C27H23Cl2NO6S
• Molecular Weight: 560.46 g/mol
• Exact Mass: 559.06
• IUPAC Name: propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
• SMILES: COc1c(Cl)cc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(CC(=O)OC(C)C)cc2)C1c1cccs1
• InChI: InChI=1S/C27H23Cl2NO6S/c1-14(2)36-21(31)11-15-6-8-17(9-7-15)30-23(20-5-4-10-37-20)22(25(33)27(30)34)24(32)18-12-16(28)13-19(29)26(18)35-3/h4-10,12-14,23,32H,11H2,1-3H3/b24-22-
• InChIKey: RPJNCVXMJLKLFX-GYHWCHFESA-N
• XLogP: 6.18
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (CID 108721914) is propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is COc1c(Cl)cc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(CC(=O)OC(C)C)cc2)C1c1cccs1.

What is the InChIKey of propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The InChIKey is RPJNCVXMJLKLFX-GYHWCHFESA-N. The full InChI is InChI=1S/C27H23Cl2NO6S/c1-14(2)36-21(31)11-15-6-8-17(9-7-15)30-23(20-5-4-10-37-20)22(25(33)27(30)34)24(32)18-12-16(28)13-19(29)26(18)35-3/h4-10,12-14,23,32H,11H2,1-3H3/b24-22-.

What are the key properties of propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 560.46 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108721914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).