N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide

C21H19FN4O2S — CID 4862607

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccn(COc4ccccc4F)n3)c2C#N)C1
InChIInChI=1S/C21H19FN4O2S/c1-13-6-7-14-15(11-23)21(29-19(14)10-13)24-20(27)17-8-9-26(25-17)12-28-18-5-3-2-4-16(18)22/h2-5,8-9,13H,6-7,10,12H2,1H3,(H,24,27)
InChIKeyKLRNUHNBQTXOKB-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.37
Rot. Bonds5

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 4862607) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID4862607
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccn(COc4ccccc4F)n3)c2C#N)C1
InChIInChI=1S/C21H19FN4O2S/c1-13-6-7-14-15(11-23)21(29-19(14)10-13)24-20(27)17-8-9-26(25-17)12-28-18-5-3-2-4-16(18)22/h2-5,8-9,13H,6-7,10,12H2,1H3,(H,24,27)
InChIKeyKLRNUHNBQTXOKB-UHFFFAOYSA-N
XLogP4.37
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide (CID 4862607) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide is CC1CCc2c(sc(NC(=O)c3ccn(COc4ccccc4F)n3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is KLRNUHNBQTXOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-13-6-7-14-15(11-23)21(29-19(14)10-13)24-20(27)17-8-9-26(25-17)12-28-18-5-3-2-4-16(18)22/h2-5,8-9,13H,6-7,10,12H2,1H3,(H,24,27).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4862607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).