2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H33NO5S2 — CID 86578925

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(S(N)(=O)=O)cc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33NO5S2/c1-15-19(21(23(27)28)31-24(2,3)4)20(16-11-13-25(5,6)14-12-16)22(32-15)17-7-9-18(10-8-17)33(26,29)30/h7-11,21H,12-14H2,1-6H3,(H,27,28)(H2,26,29,30)
InChIKeyNLEAWFYQUQGIAU-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.91
Rot. Bonds6

About 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86578925) has the molecular formula C25H33NO5S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86578925
Molecular FormulaC25H33NO5S2
Molecular Weight491.68 g/mol
Exact Mass491.18
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(S(N)(=O)=O)cc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33NO5S2/c1-15-19(21(23(27)28)31-24(2,3)4)20(16-11-13-25(5,6)14-12-16)22(32-15)17-7-9-18(10-8-17)33(26,29)30/h7-11,21H,12-14H2,1-6H3,(H,27,28)(H2,26,29,30)
InChIKeyNLEAWFYQUQGIAU-UHFFFAOYSA-N
XLogP5.91
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86578925) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccc(S(N)(=O)=O)cc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NLEAWFYQUQGIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S2/c1-15-19(21(23(27)28)31-24(2,3)4)20(16-11-13-25(5,6)14-12-16)22(32-15)17-7-9-18(10-8-17)33(26,29)30/h7-11,21H,12-14H2,1-6H3,(H,27,28)(H2,26,29,30).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 491.68 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86578925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).