propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H25F2N3O3S — CID 19539371

IUPACpropyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)F)cc2C)sc2c1CCCC2
InChIInChI=1S/C20H25F2N3O3S/c1-4-9-28-20(27)16-13-7-5-6-8-15(13)29-19(16)23-18(26)12(3)25-11(2)10-14(24-25)17(21)22/h10,12,17H,4-9H2,1-3H3,(H,23,26)
InChIKeyPWFBEKSPZRRLRU-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.84
Rot. Bonds7

About propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19539371) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19539371
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Namepropyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)F)cc2C)sc2c1CCCC2
InChIInChI=1S/C20H25F2N3O3S/c1-4-9-28-20(27)16-13-7-5-6-8-15(13)29-19(16)23-18(26)12(3)25-11(2)10-14(24-25)17(21)22/h10,12,17H,4-9H2,1-3H3,(H,23,26)
InChIKeyPWFBEKSPZRRLRU-UHFFFAOYSA-N
XLogP4.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19534652
propyl 2-[2-(3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19536915
propyl 2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533652
propyl 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19532462
propyl 2-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19534981
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19523606
propyl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533366
1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid
CID 19504514
propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19447587
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068
ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19535384
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19539371) is propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)F)cc2C)sc2c1CCCC2.
What is the InChIKey of propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PWFBEKSPZRRLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c1-4-9-28-20(27)16-13-7-5-6-8-15(13)29-19(16)23-18(26)12(3)25-11(2)10-14(24-25)17(21)22/h10,12,17H,4-9H2,1-3H3,(H,23,26).
What are the key properties of propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 425.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19539371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).