ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C82H122BClN6O11S3 — CID 159134311

About ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159134311) has the molecular formula C82H122BClN6O11S3 and a molecular weight of 1510.37 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159134311
• Molecular Formula: C82H122BClN6O11S3
• Molecular Weight: 1510.37 g/mol
• Exact Mass: 1508.81
• IUPAC Name: ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cnn(C)c2)c1C1=CCC(C(C)C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=CCC(C(C)C)CC1.Cc1sc(-c2cnn(C)c2)c(C2=CCC(C(C)C)CC2)c1C(OC(C)(C)C)C(=O)O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H38N2O3S.C24H34N2O3S.C22H33ClO3S.C10H17BN2O2/c1-9-30-25(29)23(31-26(5,6)7)21-17(4)32-24(20-14-27-28(8)15-20)22(21)19-12-10-18(11-13-19)16(2)3;1-14(2)16-8-10-17(11-9-16)20-19(21(23(27)28)29-24(4,5)6)15(3)30-22(20)18-12-25-26(7)13-18;1-8-25-21(24)19(26-22(5,6)7)17-14(4)27-20(23)18(17)16-11-9-15(10-12-16)13(2)3;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h12,14-16,18,23H,9-11,13H2,1-8H3;10,12-14,16,21H,8-9,11H2,1-7H3,(H,27,28);11,13,15,19H,8-10,12H2,1-7H3;6-7H,1-5H3
• InChIKey: KHHCWMQMMLDYSO-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 189.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.37
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159134311) is ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cnn(C)c2)c1C1=CCC(C(C)C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=CCC(C(C)C)CC1.Cc1sc(-c2cnn(C)c2)c(C2=CCC(C(C)C)CC2)c1C(OC(C)(C)C)C(=O)O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is KHHCWMQMMLDYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S.C24H34N2O3S.C22H33ClO3S.C10H17BN2O2/c1-9-30-25(29)23(31-26(5,6)7)21-17(4)32-24(20-14-27-28(8)15-20)22(21)19-12-10-18(11-13-19)16(2)3;1-14(2)16-8-10-17(11-9-16)20-19(21(23(27)28)29-24(4,5)6)15(3)30-22(20)18-12-25-26(7)13-18;1-8-25-21(24)19(26-22(5,6)7)17-14(4)27-20(23)18(17)16-11-9-15(10-12-16)13(2)3;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h12,14-16,18,23H,9-11,13H2,1-8H3;10,12-14,16,21H,8-9,11H2,1-7H3,(H,27,28);11,13,15,19H,8-10,12H2,1-7H3;6-7H,1-5H3.

What are the key properties of ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1510.37 g/mol, XLogP of 20.64, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159134311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).