3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C11H16N4OS — CID 91100469

IUPAC3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C)/N=N/c1c(C(N)=O)sc2c1CCCC2
InChIInChI=1S/C11H16N4OS/c1-15(2)14-13-9-7-5-3-4-6-8(7)17-10(9)11(12)16/h3-6H2,1-2H3,(H2,12,16)/b14-13+
InChIKeyOMUOYQNDFAFGPL-BUHFOSPRSA-N
MW252.34 g/mol
LogP2.29
Rot. Bonds3

About 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 91100469) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID91100469
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C)/N=N/c1c(C(N)=O)sc2c1CCCC2
InChIInChI=1S/C11H16N4OS/c1-15(2)14-13-9-7-5-3-4-6-8(7)17-10(9)11(12)16/h3-6H2,1-2H3,(H2,12,16)/b14-13+
InChIKeyOMUOYQNDFAFGPL-BUHFOSPRSA-N
XLogP2.29
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 69352287
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 160806481
3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 142146921
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid
CID 159189776
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 155822112
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816
2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11405704
2-(methanesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35274190
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 91100469) is 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN(C)/N=N/c1c(C(N)=O)sc2c1CCCC2.
What is the InChIKey of 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OMUOYQNDFAFGPL-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-15(2)14-13-9-7-5-3-4-6-8(7)17-10(9)11(12)16/h3-6H2,1-2H3,(H2,12,16)/b14-13+.
What are the key properties of 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91100469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).