1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one

C20H14Cl2O4S2 — CID 176768233

About 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one

1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one (PubChem CID 176768233) has the molecular formula C20H14Cl2O4S2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one
• PubChem CID: 176768233
• Molecular Formula: C20H14Cl2O4S2
• Molecular Weight: 453.37 g/mol
• Exact Mass: 451.97
• IUPAC Name: 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one
• SMILES: O=C(/C=C/c1cc(O)c(CCC(=O)c2ccc(Cl)s2)cc1O)c1ccc(Cl)s1
• InChI: InChI=1S/C20H14Cl2O4S2/c21-19-7-5-17(27-19)13(23)3-1-11-9-16(26)12(10-15(11)25)2-4-14(24)18-6-8-20(22)28-18/h1,3,5-10,25-26H,2,4H2/b3-1+
• InChIKey: SXKJBBIOFTWOIH-HNQUOIGGSA-N
• XLogP: 6.24
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.37
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one?

The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one (CID 176768233) is 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one is O=C(/C=C/c1cc(O)c(CCC(=O)c2ccc(Cl)s2)cc1O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one?

The InChIKey is SXKJBBIOFTWOIH-HNQUOIGGSA-N. The full InChI is InChI=1S/C20H14Cl2O4S2/c21-19-7-5-17(27-19)13(23)3-1-11-9-16(26)12(10-15(11)25)2-4-14(24)18-6-8-20(22)28-18/h1,3,5-10,25-26H,2,4H2/b3-1+.

What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one?

1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one has a molecular weight of 453.37 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one is sourced from PubChem (CID 176768233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).