2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H27NO4S — CID 74220794

About 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74220794) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 74220794
• Molecular Formula: C28H27NO4S
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.17
• IUPAC Name: 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1sc(-c2ccccc2)c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H27NO4S/c1-16-21(25(27(30)31)33-28(2,3)4)23(26(34-16)18-8-6-5-7-9-18)19-10-11-20-22-17(13-15-32-20)12-14-29-24(19)22/h5-12,14,25H,13,15H2,1-4H3,(H,30,31)
• InChIKey: UHJWFWDWRWHQBX-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74220794) is 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccccc2)c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is UHJWFWDWRWHQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-16-21(25(27(30)31)33-28(2,3)4)23(26(34-16)18-8-6-5-7-9-18)19-10-11-20-22-17(13-15-32-20)12-14-29-24(19)22/h5-12,14,25H,13,15H2,1-4H3,(H,30,31).

What are the key properties of 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 473.59 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74220794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).