N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C13H13N3OS — CID 60735809

IUPACN-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cn[nH]c1)C1Cc2ccccc2S1
InChIInChI=1S/C13H13N3OS/c17-13(14-6-9-7-15-16-8-9)12-5-10-3-1-2-4-11(10)18-12/h1-4,7-8,12H,5-6H2,(H,14,17)(H,15,16)
InChIKeyAKCQJQIZJUQJRK-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.74
Rot. Bonds3

About N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 60735809) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID60735809
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC NameN-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cn[nH]c1)C1Cc2ccccc2S1
InChIInChI=1S/C13H13N3OS/c17-13(14-6-9-7-15-16-8-9)12-5-10-3-1-2-4-11(10)18-12/h1-4,7-8,12H,5-6H2,(H,14,17)(H,15,16)
InChIKeyAKCQJQIZJUQJRK-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide 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

N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99953268
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313177
N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 121497108
4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247068
N-(furan-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18134735
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 113221726
N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60565621

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 60735809) is N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCc1cn[nH]c1)C1Cc2ccccc2S1.
What is the InChIKey of N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is AKCQJQIZJUQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c17-13(14-6-9-7-15-16-8-9)12-5-10-3-1-2-4-11(10)18-12/h1-4,7-8,12H,5-6H2,(H,14,17)(H,15,16).
What are the key properties of N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 259.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60735809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).