2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H15N5O2S — CID 171346197

IUPAC2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C13H15N5O2S/c1-6-10(12(20)17-15-6)16-18-13-9(11(14)19)7-4-2-3-5-8(7)21-13/h2-5H2,1H3,(H2,14,19)(H2,15,17,20)/b18-16+
InChIKeyJTMIRAWBKLCXSP-FBMGVBCBSA-N
MW305.36 g/mol
LogP2.47
Rot. Bonds3

About 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171346197) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171346197
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C13H15N5O2S/c1-6-10(12(20)17-15-6)16-18-13-9(11(14)19)7-4-2-3-5-8(7)21-13/h2-5H2,1H3,(H2,14,19)(H2,15,17,20)/b18-16+
InChIKeyJTMIRAWBKLCXSP-FBMGVBCBSA-N
XLogP2.47
TPSA116.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171346197) is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JTMIRAWBKLCXSP-FBMGVBCBSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-6-10(12(20)17-15-6)16-18-13-9(11(14)19)7-4-2-3-5-8(7)21-13/h2-5H2,1H3,(H2,14,19)(H2,15,17,20)/b18-16+.
What are the key properties of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 305.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171346197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).