4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C61H52BBr8Cl5F6I2O15S7 — CID 161491125

About 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161491125) has the molecular formula C61H52BBr8Cl5F6I2O15S7 and a molecular weight of 2444.65 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 161491125
• Molecular Formula: C61H52BBr8Cl5F6I2O15S7
• Molecular Weight: 2444.65 g/mol
• Exact Mass: 2433.13
• IUPAC Name: 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Brc1cscc1Br.CC1(C)OB(c2ccc3c(c2)CCCO3)OC1(C)C.COC(=O)C(O)c1c(C(F)(F)F)sc(Cl)c1Br.COC(=O)C(O)c1c(I)sc(Cl)c1Br.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)sc(Cl)c1Br.O=Cc1c(I)sc(Cl)c1Br.O=Cc1csc(Cl)c1Br.O=Cc1cscc1Br
• InChI: InChI=1S/C15H21BO3.C12H13BrClF3O3S.C8H5BrClF3O3S.C7H5BrClIO3S.C5HBrClIOS.C5H2BrClOS.C5H3BrOS.C4H2Br2S/c1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13;1-11(2,3)20-7(10(18)19-4)5-6(13)9(14)21-8(5)12(15,16)17;1-16-7(15)4(14)2-3(9)6(10)17-5(2)8(11,12)13;1-13-7(12)4(11)2-3(8)5(9)14-6(2)10;6-3-2(1-9)5(8)10-4(3)7;6-4-3(1-8)2-9-5(4)7;6-5-3-8-2-4(5)1-7;5-3-1-7-2-4(3)6/h7-8,10H,5-6,9H2,1-4H3;7H,1-4H3;4,14H,1H3;4,11H,1H3;1H;1-2H;1-3H;1-2H
• InChIKey: WFPUDCMNGBSFFG-UHFFFAOYSA-N
• XLogP: 26.04
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2444.65
LogP ≤ 5	26.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161491125) is 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is Brc1cscc1Br.CC1(C)OB(c2ccc3c(c2)CCCO3)OC1(C)C.COC(=O)C(O)c1c(C(F)(F)F)sc(Cl)c1Br.COC(=O)C(O)c1c(I)sc(Cl)c1Br.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)sc(Cl)c1Br.O=Cc1c(I)sc(Cl)c1Br.O=Cc1csc(Cl)c1Br.O=Cc1cscc1Br.

What is the InChIKey of 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is WFPUDCMNGBSFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO3.C12H13BrClF3O3S.C8H5BrClF3O3S.C7H5BrClIO3S.C5HBrClIOS.C5H2BrClOS.C5H3BrOS.C4H2Br2S/c1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13;1-11(2,3)20-7(10(18)19-4)5-6(13)9(14)21-8(5)12(15,16)17;1-16-7(15)4(14)2-3(9)6(10)17-5(2)8(11,12)13;1-13-7(12)4(11)2-3(8)5(9)14-6(2)10;6-3-2(1-9)5(8)10-4(3)7;6-4-3(1-8)2-9-5(4)7;6-5-3-8-2-4(5)1-7;5-3-1-7-2-4(3)6/h7-8,10H,5-6,9H2,1-4H3;7H,1-4H3;4,14H,1H3;4,11H,1H3;1H;1-2H;1-3H;1-2H.

What are the key properties of 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2444.65 g/mol, XLogP of 26.04, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-chloro-2-iodothiophene-3-carbaldehyde;4-bromo-5-chlorothiophene-3-carbaldehyde;4-bromothiophene-3-carbaldehyde;3,4-dibromothiophene;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 2-(4-bromo-5-chloro-2-iodothiophen-3-yl)-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-hydroxyacetate;methyl 2-[4-bromo-5-chloro-2-(trifluoromethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161491125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).