2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C₂₆H₃₃NO₄S — CID 86578924

About 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86578924) has the molecular formula C₂₆H₃₃NO₄S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86578924
• Molecular Formula: C₂₆H₃₃NO₄S
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.21
• IUPAC Name: 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1sc(-c2cccc(C(N)=O)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H33NO4S/c1-15-19(21(24(29)30)31-25(2,3)4)20(16-10-12-26(5,6)13-11-16)22(32-15)17-8-7-9-18(14-17)23(27)28/h7-10,14,21H,11-13H2,1-6H3,(H2,27,28)(H,29,30)
• InChIKey: UXLSHCHGHFTXGL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86578924) is 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2cccc(C(N)=O)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is UXLSHCHGHFTXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-15-19(21(24(29)30)31-25(2,3)4)20(16-10-12-26(5,6)13-11-16)22(32-15)17-8-7-9-18(14-17)23(27)28/h7-10,14,21H,11-13H2,1-6H3,(H2,27,28)(H,29,30).

What are the key properties of 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 455.62 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86578924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86578924 — identifiers, structure, computed properties (public domain)

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