ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H35NO4S — CID 90096236

About ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90096236) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-oxo-1,2-dihydropyrrol-3-yl)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-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90096236
• Molecular Formula: C25H35NO4S
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.23
• IUPAC Name: ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C2=CC(=O)NC2)c1C1=CCC(C)(C)CC1
• InChI: InChI=1S/C25H35NO4S/c1-8-29-23(28)21(30-24(3,4)5)19-15(2)31-22(17-13-18(27)26-14-17)20(19)16-9-11-25(6,7)12-10-16/h9,13,21H,8,10-12,14H2,1-7H3,(H,26,27)
• InChIKey: NHILHIQWYWTAPA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	5.58
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-(5-oxo-1,2-dihydropyrrol-3-yl)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-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90096236) is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-oxo-1,2-dihydropyrrol-3-yl)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-(5-oxo-1,2-dihydropyrrol-3-yl)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-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C2=CC(=O)NC2)c1C1=CCC(C)(C)CC1.

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

The InChIKey is NHILHIQWYWTAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-8-29-23(28)21(30-24(3,4)5)19-15(2)31-22(17-13-18(27)26-14-17)20(19)16-9-11-25(6,7)12-10-16/h9,13,21H,8,10-12,14H2,1-7H3,(H,26,27).

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

ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 445.63 g/mol, XLogP of 5.58, 6 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-(5-oxo-1,2-dihydropyrrol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90096236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).