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

C29H39NO4S — CID 74221313

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCNC(=O)c1ccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)cc1
InChIInChI=1S/C29H39NO4S/c1-8-17-30-26(31)21-11-9-20(10-12-21)25-23(19-13-15-29(6,7)16-14-19)22(18(2)35-25)24(27(32)33)34-28(3,4)5/h9-13,24H,8,14-17H2,1-7H3,(H,30,31)(H,32,33)
InChIKeyWDDPSJGNWRTBOT-UHFFFAOYSA-N
MW497.70 g/mol
LogP7.40
Rot. Bonds8

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

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74221313) has the molecular formula C29H39NO4S and a molecular weight of 497.70 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)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-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID74221313
Molecular FormulaC29H39NO4S
Molecular Weight497.70 g/mol
Exact Mass497.26
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCNC(=O)c1ccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)cc1
InChIInChI=1S/C29H39NO4S/c1-8-17-30-26(31)21-11-9-20(10-12-21)25-23(19-13-15-29(6,7)16-14-19)22(18(2)35-25)24(27(32)33)34-28(3,4)5/h9-13,24H,8,14-17H2,1-7H3,(H,30,31)(H,32,33)
InChIKeyWDDPSJGNWRTBOT-UHFFFAOYSA-N
XLogP7.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118886671
4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid
CID 90095874
methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 121367311
3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158542375
ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118875674
ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 163549334
2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70874588
ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118875709
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
2-[5-[4-(benzylcarbamoyl)phenyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607647
2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574201
ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70818892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)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-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74221313) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)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-[4-(propylcarbamoyl)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-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCNC(=O)c1ccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)cc1.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WDDPSJGNWRTBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-8-17-30-26(31)21-11-9-20(10-12-21)25-23(19-13-15-29(6,7)16-14-19)22(18(2)35-25)24(27(32)33)34-28(3,4)5/h9-13,24H,8,14-17H2,1-7H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 497.70 g/mol, XLogP of 7.40, 8 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-[4-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74221313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).