2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

C28H19BrO4S — CID 69412212

About 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 69412212) has the molecular formula C28H19BrO4S and a molecular weight of 531.43 g/mol. Its IUPAC name is 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

• Compound Name: 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
• PubChem CID: 69412212
• Molecular Formula: C28H19BrO4S
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.02
• IUPAC Name: 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
• SMILES: CC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)sc2ccccc12.c1cc2cc-2c1
• InChI: InChI=1S/C22H15BrO4S.C6H4/c1-12(24)20-16-4-2-3-5-18(16)28-22(20)14-6-8-15-13(10-14)7-9-17(21(15)23)27-11-19(25)26;1-2-5-4-6(5)3-1/h2-10H,11H2,1H3,(H,25,26);1-4H
• InChIKey: YLJRWFXENWGKNZ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?

The IUPAC name of 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 69412212) is 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.

What is the SMILES notation for 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?

The canonical SMILES for 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is CC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)sc2ccccc12.c1cc2cc-2c1.

What is the InChIKey of 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?

The InChIKey is YLJRWFXENWGKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO4S.C6H4/c1-12(24)20-16-4-2-3-5-18(16)28-22(20)14-6-8-15-13(10-14)7-9-17(21(15)23)27-11-19(25)26;1-2-5-4-6(5)3-1/h2-10H,11H2,1H3,(H,25,26);1-4H.

What are the key properties of 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?

2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 531.43 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 69412212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).