4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide

C28H39NO2S — CID 144600481

IUPAC4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESCc1sc(-c2ccc(C(=O)N(C)C)cc2)c(C2=CCC(C)(C)CC2)c1C(C)OC(C)(C)C
InChIInChI=1S/C28H39NO2S/c1-18(31-27(3,4)5)23-19(2)32-25(24(23)20-14-16-28(6,7)17-15-20)21-10-12-22(13-11-21)26(30)29(8)9/h10-14,18H,15-17H2,1-9H3
InChIKeyDAVPYKPMANNWHY-UHFFFAOYSA-N
MW453.69 g/mol
LogP7.89
Rot. Bonds5

About 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide

4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide (PubChem CID 144600481) has the molecular formula C28H39NO2S and a molecular weight of 453.69 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide
PubChem CID144600481
Molecular FormulaC28H39NO2S
Molecular Weight453.69 g/mol
Exact Mass453.27
IUPAC Name4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESCc1sc(-c2ccc(C(=O)N(C)C)cc2)c(C2=CCC(C)(C)CC2)c1C(C)OC(C)(C)C
InChIInChI=1S/C28H39NO2S/c1-18(31-27(3,4)5)23-19(2)32-25(24(23)20-14-16-28(6,7)17-15-20)21-10-12-22(13-11-21)26(30)29(8)9/h10-14,18H,15-17H2,1-9H3
InChIKeyDAVPYKPMANNWHY-UHFFFAOYSA-N
XLogP7.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127029495
p-Tolyl(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 134817050
N-[2-(4-fluorophenyl)oxan-4-yl]-N,4,5-trimethylthiophene-3-carboxamide
CID 122141275
5-(4-fluorophenyl)-4-(methoxymethyl)-N,N-dimethylthiophene-2-carboxamide
CID 58826651
Methyl 4-[1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]-methylamino]ethyl]benzoate
CID 89529558
2-Tert-butoxy-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(methylcarbamoyl)phenyl]-3-thienyl]acetic acid
CID 74220598
2-Tert-butoxy-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[2-(methylcarbamoyl)phenyl]-3-thienyl]acetic acid
CID 74220663
2-Tert-butoxy-2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-3-thienyl]acetic acid
CID 74220667
2-Tert-butoxy-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[4-(propylcarbamoyl)phenyl]-3-thienyl]acetic acid
CID 74221313
2-Tert-butoxy-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]-3-thienyl]acetic acid
CID 86579022
Methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate
CID 37416070
(5-Ethyl-4-methylthiophen-2-yl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 46570235

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide (CID 144600481) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide is Cc1sc(-c2ccc(C(=O)N(C)C)cc2)c(C2=CCC(C)(C)CC2)c1C(C)OC(C)(C)C.
What is the InChIKey of 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The InChIKey is DAVPYKPMANNWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO2S/c1-18(31-27(3,4)5)23-19(2)32-25(24(23)20-14-16-28(6,7)17-15-20)21-10-12-22(13-11-21)26(30)29(8)9/h10-14,18H,15-17H2,1-9H3.
What are the key properties of 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide?
4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide has a molecular weight of 453.69 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylcyclohexen-1-yl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]thiophen-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 144600481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).