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

C26H24Cl2F2N2O5S — CID 45280047

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

[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate;hydrochloride (PubChem CID 45280047) has the molecular formula C26H24Cl2F2N2O5S and a molecular weight of 585.46 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-aminoacetate;hydrochloride.

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-aminoacetate;hydrochloride
• PubChem CID: 45280047
• Molecular Formula: C26H24Cl2F2N2O5S
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.08
• IUPAC Name: [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate;hydrochloride
• SMILES: COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1.Cl
• InChI: InChI=1S/C26H23ClF2N2O5S.ClH/c1-34-20-9-18(6-7-19(20)35-14-25(36-22(32)10-30)12-26(28,29)13-25)31-11-16-8-21(37-23(16)24(31)33)15-2-4-17(27)5-3-15;/h2-9H,10-14,30H2,1H3;1H
• InChIKey: NCYXXPCMSXIBJZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 91.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-aminoacetate;hydrochloride?

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-aminoacetate;hydrochloride (CID 45280047) is [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate;hydrochloride.

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-aminoacetate;hydrochloride?

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-aminoacetate;hydrochloride is COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1.Cl.

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-aminoacetate;hydrochloride?

The InChIKey is NCYXXPCMSXIBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N2O5S.ClH/c1-34-20-9-18(6-7-19(20)35-14-25(36-22(32)10-30)12-26(28,29)13-25)31-11-16-8-21(37-23(16)24(31)33)15-2-4-17(27)5-3-15;/h2-9H,10-14,30H2,1H3;1H.

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-aminoacetate;hydrochloride?

[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate;hydrochloride has a molecular weight of 585.46 g/mol, XLogP of 5.71, 8 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-aminoacetate;hydrochloride is sourced from PubChem (CID 45280047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).