methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

C15H10ClF2N3O3S — CID 19506935

IUPACmethyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3ccnn3C(F)F)ccc2c1Cl
InChIInChI=1S/C15H10ClF2N3O3S/c1-24-14(23)12-11(16)8-3-2-7(6-10(8)25-12)20-13(22)9-4-5-19-21(9)15(17)18/h2-6,15H,1H3,(H,20,22)
InChIKeyDTFUZBIQVVKTET-UHFFFAOYSA-N
MW385.78 g/mol
LogP4.19
Rot. Bonds4

About methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19506935) has the molecular formula C15H10ClF2N3O3S and a molecular weight of 385.78 g/mol. Its IUPAC name is methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19506935
Molecular FormulaC15H10ClF2N3O3S
Molecular Weight385.78 g/mol
Exact Mass385.01
IUPAC Namemethyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3ccnn3C(F)F)ccc2c1Cl
InChIInChI=1S/C15H10ClF2N3O3S/c1-24-14(23)12-11(16)8-3-2-7(6-10(8)25-12)20-13(22)9-4-5-19-21(9)15(17)18/h2-6,15H,1H3,(H,20,22)
InChIKeyDTFUZBIQVVKTET-UHFFFAOYSA-N
XLogP4.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19481412
methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 17021846
methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19508309
methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 19440279
methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 17371452
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
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-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19520149
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4867278

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19506935) is methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3ccnn3C(F)F)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is DTFUZBIQVVKTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3O3S/c1-24-14(23)12-11(16)8-3-2-7(6-10(8)25-12)20-13(22)9-4-5-19-21(9)15(17)18/h2-6,15H,1H3,(H,20,22).
What are the key properties of methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 385.78 g/mol, XLogP of 4.19, 4 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-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19506935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).