N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C13H12N4OS — CID 78913795

IUPACN-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#Cc1cn[nH]c1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H12N4OS/c14-6-9-7-15-17-12(9)16-13(18)11-5-8-3-1-2-4-10(8)19-11/h5,7H,1-4H2,(H2,15,16,17,18)
InChIKeyBPHTUYJMFCEECQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.47
Rot. Bonds2

About N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 78913795) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID78913795
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#Cc1cn[nH]c1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H12N4OS/c14-6-9-7-15-17-12(9)16-13(18)11-5-8-3-1-2-4-10(8)19-11/h5,7H,1-4H2,(H2,15,16,17,18)
InChIKeyBPHTUYJMFCEECQ-UHFFFAOYSA-N
XLogP2.47
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 78913795) is N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is N#Cc1cn[nH]c1NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is BPHTUYJMFCEECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-6-9-7-15-17-12(9)16-13(18)11-5-8-3-1-2-4-10(8)19-11/h5,7H,1-4H2,(H2,15,16,17,18).
What are the key properties of N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 78913795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).