methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

C15H9ClF3N3O3S — CID 19508309

IUPACmethyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cc(C(F)(F)F)[nH]n3)ccc2c1Cl
InChIInChI=1S/C15H9ClF3N3O3S/c1-25-14(24)12-11(16)7-3-2-6(4-9(7)26-12)20-13(23)8-5-10(22-21-8)15(17,18)19/h2-5H,1H3,(H,20,23)(H,21,22)
InChIKeySFOZUZPAOWLMBZ-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.34
Rot. Bonds3

About methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19508309) has the molecular formula C15H9ClF3N3O3S and a molecular weight of 403.77 g/mol. Its IUPAC name is methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19508309
Molecular FormulaC15H9ClF3N3O3S
Molecular Weight403.77 g/mol
Exact Mass403.00
IUPAC Namemethyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cc(C(F)(F)F)[nH]n3)ccc2c1Cl
InChIInChI=1S/C15H9ClF3N3O3S/c1-25-14(24)12-11(16)7-3-2-6(4-9(7)26-12)20-13(23)8-5-10(22-21-8)15(17,18)19/h2-5H,1H3,(H,20,23)(H,21,22)
InChIKeySFOZUZPAOWLMBZ-UHFFFAOYSA-N
XLogP4.34
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19451638
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-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19506935
methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19455953
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 19440279
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
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
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-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19508309) is methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3cc(C(F)(F)F)[nH]n3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is SFOZUZPAOWLMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O3S/c1-25-14(24)12-11(16)7-3-2-6(4-9(7)26-12)20-13(23)8-5-10(22-21-8)15(17,18)19/h2-5H,1H3,(H,20,23)(H,21,22).
What are the key properties of methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 403.77 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19508309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).