2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C85H110BClN6O14S3 — CID 159404507

About 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159404507) has the molecular formula C85H110BClN6O14S3 and a molecular weight of 1582.31 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 159404507
• Molecular Formula: C85H110BClN6O14S3
• Molecular Weight: 1582.31 g/mol
• Exact Mass: 1580.70
• IUPAC Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cc(C)nn2C)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1-c1ccc2c(c1)CCCO2.Cc1cc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2-c2ccc3c(c2)CCCO3)n(C)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C)n1
• InChI: InChI=1S/C27H34N2O4S.C25H30N2O4S.C22H27ClO4S.C11H19BN2O2/c1-8-31-26(30)24(33-27(4,5)6)22-17(3)34-25(20-14-16(2)28-29(20)7)23(22)19-11-12-21-18(15-19)10-9-13-32-21;1-14-12-18(27(6)26-14)23-21(17-9-10-19-16(13-17)8-7-11-30-19)20(15(2)32-23)22(24(28)29)31-25(3,4)5;1-6-25-21(24)19(27-22(3,4)5)17-13(2)28-20(23)18(17)15-9-10-16-14(12-15)8-7-11-26-16;1-8-7-9(14(6)13-8)12-15-10(2,3)11(4,5)16-12/h11-12,14-15,24H,8-10,13H2,1-7H3;9-10,12-13,22H,7-8,11H2,1-6H3,(H,28,29);9-10,12,19H,6-8,11H2,1-5H3;7H,1-6H3
• InChIKey: LNTWSFJAWFACJI-UHFFFAOYSA-N
• XLogP: 19.02
• TPSA: 217.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.31
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159404507) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cc(C)nn2C)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1-c1ccc2c(c1)CCCO2.Cc1cc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2-c2ccc3c(c2)CCCO3)n(C)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C)n1.

What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is LNTWSFJAWFACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S.C25H30N2O4S.C22H27ClO4S.C11H19BN2O2/c1-8-31-26(30)24(33-27(4,5)6)22-17(3)34-25(20-14-16(2)28-29(20)7)23(22)19-11-12-21-18(15-19)10-9-13-32-21;1-14-12-18(27(6)26-14)23-21(17-9-10-19-16(13-17)8-7-11-30-19)20(15(2)32-23)22(24(28)29)31-25(3,4)5;1-6-25-21(24)19(27-22(3,4)5)17-13(2)28-20(23)18(17)15-9-10-16-14(12-15)8-7-11-26-16;1-8-7-9(14(6)13-8)12-15-10(2,3)11(4,5)16-12/h11-12,14-15,24H,8-10,13H2,1-7H3;9-10,12-13,22H,7-8,11H2,1-6H3,(H,28,29);9-10,12,19H,6-8,11H2,1-5H3;7H,1-6H3.

What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1582.31 g/mol, XLogP of 19.02, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159404507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).