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

C12H14N6O2S — CID 171354288

IUPAC2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(/N=N/c2c(N)[nH][nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C12H14N6O2S/c13-9-8(11(20)17-16-9)15-18-12-7(10(14)19)5-3-1-2-4-6(5)21-12/h1-4H2,(H2,14,19)(H4,13,16,17,20)/b18-15+
InChIKeyNFQMGIFNWUJYQF-OBGWFSINSA-N
MW306.35 g/mol
LogP1.74
Rot. Bonds3

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

2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171354288) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171354288
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(/N=N/c2c(N)[nH][nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C12H14N6O2S/c13-9-8(11(20)17-16-9)15-18-12-7(10(14)19)5-3-1-2-4-6(5)21-12/h1-4H2,(H2,14,19)(H4,13,16,17,20)/b18-15+
InChIKeyNFQMGIFNWUJYQF-OBGWFSINSA-N
XLogP1.74
TPSA142.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171354288) is 2-[(3-amino-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-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(/N=N/c2c(N)[nH][nH]c2=O)sc2c1CCCC2.
What is the InChIKey of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NFQMGIFNWUJYQF-OBGWFSINSA-N. The full InChI is InChI=1S/C12H14N6O2S/c13-9-8(11(20)17-16-9)15-18-12-7(10(14)19)5-3-1-2-4-6(5)21-12/h1-4H2,(H2,14,19)(H4,13,16,17,20)/b18-15+.
What are the key properties of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 306.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171354288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).