[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate

C26H22Cl2F2N2O5S — CID 89330831

About [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate

[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate (PubChem CID 89330831) has the molecular formula C26H22Cl2F2N2O5S and a molecular weight of 583.44 g/mol. Its IUPAC name is [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate.

Molecular Properties

• Compound Name: [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate
• PubChem CID: 89330831
• Molecular Formula: C26H22Cl2F2N2O5S
• Molecular Weight: 583.44 g/mol
• Exact Mass: 582.06
• IUPAC Name: [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate
• SMILES: COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(OC(=O)CNCl)CC(F)(F)C1
• InChI: InChI=1S/C26H22Cl2F2N2O5S/c1-35-20-9-18(6-7-19(20)36-14-25(12-26(29,30)13-25)37-22(33)10-31-28)32-11-16-8-21(38-23(16)24(32)34)15-2-4-17(27)5-3-15/h2-9,31H,10-14H2,1H3
• InChIKey: VRXXGYYCTHXNHN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate?

The IUPAC name of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate (CID 89330831) is [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate.

What is the SMILES notation for [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate?

The canonical SMILES for [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate is COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(OC(=O)CNCl)CC(F)(F)C1.

What is the InChIKey of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate?

The InChIKey is VRXXGYYCTHXNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F2N2O5S/c1-35-20-9-18(6-7-19(20)36-14-25(12-26(29,30)13-25)37-22(33)10-31-28)32-11-16-8-21(38-23(16)24(32)34)15-2-4-17(27)5-3-15/h2-9,31H,10-14H2,1H3.

What are the key properties of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate?

[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate has a molecular weight of 583.44 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-(chloroamino)acetate is sourced from PubChem (CID 89330831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).