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

IUPAC2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2cccc(C(N)=O)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=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)
InChIKeyUXLSHCHGHFTXGL-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.36
Rot. Bonds6

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 Name2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86578924
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2cccc(C(N)=O)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=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)
InChIKeyUXLSHCHGHFTXGL-UHFFFAOYSA-N
XLogP6.36
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).