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

C27H35NO4S — CID 86579022

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNC(=O)c1cccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C27H35NO4S/c1-16-20(22(25(30)31)32-26(2,3)4)21(17-11-13-27(5,6)14-12-17)23(33-16)18-9-8-10-19(15-18)24(29)28-7/h8-11,15,22H,12-14H2,1-7H3,(H,28,29)(H,30,31)
InChIKeyBQEOEQFZVFXLSL-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.62
Rot. Bonds6

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

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579022) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579022
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNC(=O)c1cccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C27H35NO4S/c1-16-20(22(25(30)31)32-26(2,3)4)21(17-11-13-27(5,6)14-12-17)23(33-16)18-9-8-10-19(15-18)24(29)28-7/h8-11,15,22H,12-14H2,1-7H3,(H,28,29)(H,30,31)
InChIKeyBQEOEQFZVFXLSL-UHFFFAOYSA-N
XLogP6.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]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-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579022) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]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-[3-(methylcarbamoyl)phenyl]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-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CNC(=O)c1cccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BQEOEQFZVFXLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-16-20(22(25(30)31)32-26(2,3)4)21(17-11-13-27(5,6)14-12-17)23(33-16)18-9-8-10-19(15-18)24(29)28-7/h8-11,15,22H,12-14H2,1-7H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 469.65 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).