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

C₂₉H₃₉NO₄S — CID 118886671

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

Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118886671) has the molecular formula C₂₉H₃₉NO₄S and a molecular weight of 497.70 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118886671
• Molecular Formula: C₂₉H₃₉NO₄S
• Molecular Weight: 497.70 g/mol
• Exact Mass: 497.26
• IUPAC Name: ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cccc(C(=O)NC)c2)c1C1=CCC(C)(C)CC1
• InChI: InChI=1S/C29H39NO4S/c1-9-33-27(32)24(34-28(3,4)5)22-18(2)35-25(20-11-10-12-21(17-20)26(31)30-8)23(22)19-13-15-29(6,7)16-14-19/h10-13,17,24H,9,14-16H2,1-8H3,(H,30,31)
• InChIKey: LKPVUBPIYRLXRH-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.70
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 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) is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cccc(C(=O)NC)c2)c1C1=CCC(C)(C)CC1.

What is the InChIKey of Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is LKPVUBPIYRLXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-9-33-27(32)24(34-28(3,4)5)22-18(2)35-25(20-11-10-12-21(17-20)26(31)30-8)23(22)19-13-15-29(6,7)16-14-19/h10-13,17,24H,9,14-16H2,1-8H3,(H,30,31).

What are the key properties of Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 497.70 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[3-(methylcarbamoyl)phenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118886671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118886671 — identifiers, structure, computed properties (public domain)

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