methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate

C17H13BrClF2N3O3S — CID 19520149

IUPACmethyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)ccc2c1Cl
InChIInChI=1S/C17H13BrClF2N3O3S/c1-7-12(18)14(16(20)21)23-24(7)6-11(25)22-8-3-4-9-10(5-8)28-15(13(9)19)17(26)27-2/h3-5,16H,6H2,1-2H3,(H,22,25)
InChIKeyBMAJIDSISGDSBL-UHFFFAOYSA-N
MW492.73 g/mol
LogP5.19
Rot. Bonds5

About methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19520149) has the molecular formula C17H13BrClF2N3O3S and a molecular weight of 492.73 g/mol. Its IUPAC name is methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19520149
Molecular FormulaC17H13BrClF2N3O3S
Molecular Weight492.73 g/mol
Exact Mass490.95
IUPAC Namemethyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)ccc2c1Cl
InChIInChI=1S/C17H13BrClF2N3O3S/c1-7-12(18)14(16(20)21)23-24(7)6-11(25)22-8-3-4-9-10(5-8)28-15(13(9)19)17(26)27-2/h3-5,16H,6H2,1-2H3,(H,22,25)
InChIKeyBMAJIDSISGDSBL-UHFFFAOYSA-N
XLogP5.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-chloro-6-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19525326
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
methyl 2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19520031
methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19527210
methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521694
methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19481412
methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19506935
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19520059
N-[3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19517621
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052
methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19532922

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate (CID 19520149) is methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)ccc2c1Cl.
What is the InChIKey of methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is BMAJIDSISGDSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF2N3O3S/c1-7-12(18)14(16(20)21)23-24(7)6-11(25)22-8-3-4-9-10(5-8)28-15(13(9)19)17(26)27-2/h3-5,16H,6H2,1-2H3,(H,22,25).
What are the key properties of methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 492.73 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19520149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).