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

C26H28Cl2N2O5S — CID 143973800

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

chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (PubChem CID 143973800) has the molecular formula C26H28Cl2N2O5S and a molecular weight of 551.49 g/mol. Its IUPAC name is chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
• PubChem CID: 143973800
• Molecular Formula: C26H28Cl2N2O5S
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.11
• IUPAC Name: chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
• SMILES: CCl.COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC(C)(C)OC(=O)CN
• InChI: InChI=1S/C25H25ClN2O5S.CH3Cl/c1-25(2,33-22(29)12-27)14-32-19-9-8-18(11-20(19)31-3)28-13-16-10-21(34-23(16)24(28)30)15-4-6-17(26)7-5-15;1-2/h4-11H,12-14,27H2,1-3H3;1H3
• InChIKey: LBDTWNHPPRZDEM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 91.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?

The IUPAC name of chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (CID 143973800) is chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.

What is the SMILES notation for chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?

The canonical SMILES for chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate is CCl.COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC(C)(C)OC(=O)CN.

What is the InChIKey of chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?

The InChIKey is LBDTWNHPPRZDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S.CH3Cl/c1-25(2,33-22(29)12-27)14-32-19-9-8-18(11-20(19)31-3)28-13-16-10-21(34-23(16)24(28)30)15-4-6-17(26)7-5-15;1-2/h4-11H,12-14,27H2,1-3H3;1H3.

What are the key properties of chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?

chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate has a molecular weight of 551.49 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 143973800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).