5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole

C62H54B2BrF4IN12O6S7 — CID 159618883

IUPAC5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole
SMILESCI.Cn1ccc(-c2cccs2)n1.Cn1nc(-c2cccs2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cn1nc(-c2cccs2)cc1B(O)O.Cn1nc(-c2cccs2)cc1B(O)O.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1.c1csc(-c2ccn[nH]2)c1
InChIInChI=1S/C19H13F2N3OS2.C11H6BrF2NOS.2C8H9BN2O2S.C8H8N2S.C7H6N2S.CH3I/c1-24-14(10-13(23-24)15-6-3-9-26-15)16-7-8-17(27-16)19(25)22-18-11(20)4-2-5-12(18)21;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;2*1-11-8(9(12)13)5-6(10-11)7-3-2-4-14-7;1-10-5-4-7(9-10)8-3-2-6-11-8;1-2-7(10-5-1)6-3-4-8-9-6;1-2/h2-10H,1H3,(H,22,25);1-5H,(H,15,16);2*2-5,12-13H,1H3;2-6H,1H3;1-5H,(H,8,9);1H3
InChIKeyMNQHXNRHSNHJLF-UHFFFAOYSA-N
MW1592.08 g/mol
LogP14.44
Rot. Bonds12

About 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole

5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole (PubChem CID 159618883) has the molecular formula C62H54B2BrF4IN12O6S7 and a molecular weight of 1592.08 g/mol. Its IUPAC name is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole.

Molecular Properties

Compound Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole
PubChem CID159618883
Molecular FormulaC62H54B2BrF4IN12O6S7
Molecular Weight1592.08 g/mol
Exact Mass1590.07
IUPAC Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole
SMILESCI.Cn1ccc(-c2cccs2)n1.Cn1nc(-c2cccs2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cn1nc(-c2cccs2)cc1B(O)O.Cn1nc(-c2cccs2)cc1B(O)O.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1.c1csc(-c2ccn[nH]2)c1
InChIInChI=1S/C19H13F2N3OS2.C11H6BrF2NOS.2C8H9BN2O2S.C8H8N2S.C7H6N2S.CH3I/c1-24-14(10-13(23-24)15-6-3-9-26-15)16-7-8-17(27-16)19(25)22-18-11(20)4-2-5-12(18)21;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;2*1-11-8(9(12)13)5-6(10-11)7-3-2-4-14-7;1-10-5-4-7(9-10)8-3-2-6-11-8;1-2-7(10-5-1)6-3-4-8-9-6;1-2/h2-10H,1H3,(H,22,25);1-5H,(H,15,16);2*2-5,12-13H,1H3;2-6H,1H3;1-5H,(H,8,9);1H3
InChIKeyMNQHXNRHSNHJLF-UHFFFAOYSA-N
XLogP14.44
TPSA239.08 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.08
LogP ≤ 514.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole?
The IUPAC name of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole (CID 159618883) is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole.
What is the SMILES notation for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole?
The canonical SMILES for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole is CI.Cn1ccc(-c2cccs2)n1.Cn1nc(-c2cccs2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cn1nc(-c2cccs2)cc1B(O)O.Cn1nc(-c2cccs2)cc1B(O)O.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1.c1csc(-c2ccn[nH]2)c1.
What is the InChIKey of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole?
The InChIKey is MNQHXNRHSNHJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3OS2.C11H6BrF2NOS.2C8H9BN2O2S.C8H8N2S.C7H6N2S.CH3I/c1-24-14(10-13(23-24)15-6-3-9-26-15)16-7-8-17(27-16)19(25)22-18-11(20)4-2-5-12(18)21;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;2*1-11-8(9(12)13)5-6(10-11)7-3-2-4-14-7;1-10-5-4-7(9-10)8-3-2-6-11-8;1-2-7(10-5-1)6-3-4-8-9-6;1-2/h2-10H,1H3,(H,22,25);1-5H,(H,15,16);2*2-5,12-13H,1H3;2-6H,1H3;1-5H,(H,8,9);1H3.
What are the key properties of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole?
5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole has a molecular weight of 1592.08 g/mol, XLogP of 14.44, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)thiophene-2-carboxamide;iodomethane;1-methyl-3-thiophen-2-ylpyrazole;bis((1-methyl-3-thiophen-2-ylpyrazol-5-yl)boronic acid);5-thiophen-2-yl-1H-pyrazole is sourced from PubChem (CID 159618883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).