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

C29H39NO4S — CID 74220664

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCNC(=O)c1cccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C29H39NO4S/c1-8-16-30-26(31)21-11-9-10-20(17-21)25-23(19-12-14-29(6,7)15-13-19)22(18(2)35-25)24(27(32)33)34-28(3,4)5/h9-12,17,24H,8,13-16H2,1-7H3,(H,30,31)(H,32,33)
InChIKeyMQZQOUZDIGXWBE-UHFFFAOYSA-N
MW497.70 g/mol
LogP7.40
Rot. Bonds8

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

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74220664) 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-[3-(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-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID74220664
Molecular FormulaC29H39NO4S
Molecular Weight497.70 g/mol
Exact Mass497.26
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCNC(=O)c1cccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C29H39NO4S/c1-8-16-30-26(31)21-11-9-10-20(17-21)25-23(19-12-14-29(6,7)15-13-19)22(18(2)35-25)24(27(32)33)34-28(3,4)5/h9-12,17,24H,8,13-16H2,1-7H3,(H,30,31)(H,32,33)
InChIKeyMQZQOUZDIGXWBE-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

[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
CID 2364533
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
CID 2481081
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
CID 2364510
Propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67299912
Propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67299930
2-Hydroxyethyl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67299950
Propan-2-yl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67300028
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68598149
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68599298
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600300
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600660
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68601032

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(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-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74220664) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(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-[3-(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-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCNC(=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-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MQZQOUZDIGXWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-8-16-30-26(31)21-11-9-10-20(17-21)25-23(19-12-14-29(6,7)15-13-19)22(18(2)35-25)24(27(32)33)34-28(3,4)5/h9-12,17,24H,8,13-16H2,1-7H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(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-[3-(propylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74220664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).