1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one

C23H25BrO3S2 — CID 130352993

About 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one

1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one (PubChem CID 130352993) has the molecular formula C23H25BrO3S2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one
• PubChem CID: 130352993
• Molecular Formula: C23H25BrO3S2
• Molecular Weight: 493.49 g/mol
• Exact Mass: 492.04
• IUPAC Name: 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one
• SMILES: COc1cccc(OC(C)C)c1-c1cc(CC(C)=O)c(-c2sc(Br)c(C)c2C)s1
• InChI: InChI=1S/C23H25BrO3S2/c1-12(2)27-18-9-7-8-17(26-6)20(18)19-11-16(10-13(3)25)22(28-19)21-14(4)15(5)23(24)29-21/h7-9,11-12H,10H2,1-6H3
• InChIKey: SBAMDFCDRXHXRT-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 35.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one?

The IUPAC name of 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one (CID 130352993) is 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one.

What is the SMILES notation for 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one?

The canonical SMILES for 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one is COc1cccc(OC(C)C)c1-c1cc(CC(C)=O)c(-c2sc(Br)c(C)c2C)s1.

What is the InChIKey of 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one?

The InChIKey is SBAMDFCDRXHXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO3S2/c1-12(2)27-18-9-7-8-17(26-6)20(18)19-11-16(10-13(3)25)22(28-19)21-14(4)15(5)23(24)29-21/h7-9,11-12H,10H2,1-6H3.

What are the key properties of 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one?

1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one has a molecular weight of 493.49 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-bromo-3,4-dimethylthiophen-2-yl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]propan-2-one is sourced from PubChem (CID 130352993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).