N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C25H23FN4O4S — CID 46555022

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C25H23FN4O4S/c1-3-29(14-23(31)27-17-6-9-20-21(12-17)34-11-10-33-20)24(32)22-13-19-15(2)28-30(25(19)35-22)18-7-4-16(26)5-8-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,27,31)
InChIKeyQEYREGHXEOPZFM-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.41
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46555022) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46555022
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C25H23FN4O4S/c1-3-29(14-23(31)27-17-6-9-20-21(12-17)34-11-10-33-20)24(32)22-13-19-15(2)28-30(25(19)35-22)18-7-4-16(26)5-8-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,27,31)
InChIKeyQEYREGHXEOPZFM-UHFFFAOYSA-N
XLogP4.41
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5004205
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55434990
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27788265
N-ethyl-1-(4-fluorophenyl)-3-methyl-N-(oxolan-3-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 47922803
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27807970
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55605662
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008862
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
1-(4-bromophenyl)-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3882124
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 51292045

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 46555022) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QEYREGHXEOPZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-3-29(14-23(31)27-17-6-9-20-21(12-17)34-11-10-33-20)24(32)22-13-19-15(2)28-30(25(19)35-22)18-7-4-16(26)5-8-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46555022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).