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

C20H16Cl2F3N3O3S — CID 19531713

IUPACmethyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)ccc2c1Cl
InChIInChI=1S/C20H16Cl2F3N3O3S/c1-8(28-15(9-3-4-9)14(22)17(27-28)20(23,24)25)18(29)26-10-5-6-11-12(7-10)32-16(13(11)21)19(30)31-2/h5-9H,3-4H2,1-2H3,(H,26,29)
InChIKeyIMCAOXVJEADVMV-UHFFFAOYSA-N
MW506.33 g/mol
LogP6.29
Rot. Bonds5

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

methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 19531713) has the molecular formula C20H16Cl2F3N3O3S and a molecular weight of 506.33 g/mol. Its IUPAC name is methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate
PubChem CID19531713
Molecular FormulaC20H16Cl2F3N3O3S
Molecular Weight506.33 g/mol
Exact Mass505.02
IUPAC Namemethyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)ccc2c1Cl
InChIInChI=1S/C20H16Cl2F3N3O3S/c1-8(28-15(9-3-4-9)14(22)17(27-28)20(23,24)25)18(29)26-10-5-6-11-12(7-10)32-16(13(11)21)19(30)31-2/h5-9H,3-4H2,1-2H3,(H,26,29)
InChIKeyIMCAOXVJEADVMV-UHFFFAOYSA-N
XLogP6.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.33
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19532922
methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19527210
(2R)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
CID 51390553
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19531579
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 19535247
2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535272
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19535220
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 19535224
diethyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535254
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 19532832
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
CID 19531741
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 19535265

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate (CID 19531713) is methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)C(C)n3nc(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]propanoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is IMCAOXVJEADVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O3S/c1-8(28-15(9-3-4-9)14(22)17(27-28)20(23,24)25)18(29)26-10-5-6-11-12(7-10)32-16(13(11)21)19(30)31-2/h5-9H,3-4H2,1-2H3,(H,26,29).
What are the key properties of methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 506.33 g/mol, XLogP of 6.29, 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]propanoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19531713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).