methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate

C19H14Cl2F3N3O3S — CID 19527210

IUPACmethyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C3CC3)ccc2c1Cl
InChIInChI=1S/C19H14Cl2F3N3O3S/c1-30-18(29)16-13(20)10-5-4-9(6-11(10)31-16)25-12(28)7-27-15(8-2-3-8)14(21)17(26-27)19(22,23)24/h4-6,8H,2-3,7H2,1H3,(H,25,28)
InChIKeyQPRAQTZSIJIIOB-UHFFFAOYSA-N
MW492.31 g/mol
LogP5.73
Rot. Bonds5

About methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19527210) has the molecular formula C19H14Cl2F3N3O3S and a molecular weight of 492.31 g/mol. Its IUPAC name is methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19527210
Molecular FormulaC19H14Cl2F3N3O3S
Molecular Weight492.31 g/mol
Exact Mass491.01
IUPAC Namemethyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C3CC3)ccc2c1Cl
InChIInChI=1S/C19H14Cl2F3N3O3S/c1-30-18(29)16-13(20)10-5-4-9(6-11(10)31-16)25-12(28)7-27-15(8-2-3-8)14(21)17(26-27)19(22,23)24/h4-6,8H,2-3,7H2,1H3,(H,25,28)
InChIKeyQPRAQTZSIJIIOB-UHFFFAOYSA-N
XLogP5.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.31
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 19531713
methyl 3-chloro-6-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19525326
methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19532922
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 19527047
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 19527124
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19527006
dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate
CID 19554353
methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19520149
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19526991
methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521694

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate (CID 19527210) is methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C3CC3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is QPRAQTZSIJIIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O3S/c1-30-18(29)16-13(20)10-5-4-9(6-11(10)31-16)25-12(28)7-27-15(8-2-3-8)14(21)17(26-27)19(22,23)24/h4-6,8H,2-3,7H2,1H3,(H,25,28).
What are the key properties of methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 492.31 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19527210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).