N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide

C18H22N2O3S — CID 42997982

IUPACN'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
SMILESCC(C)(C)C1CCc2sc(C(=O)NNC(=O)c3ccco3)cc2C1
InChIInChI=1S/C18H22N2O3S/c1-18(2,3)12-6-7-14-11(9-12)10-15(24-14)17(22)20-19-16(21)13-5-4-8-23-13/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyDRJZDMSBJRACGB-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.57
Rot. Bonds2

About N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide

N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide (PubChem CID 42997982) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
PubChem CID42997982
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
SMILESCC(C)(C)C1CCc2sc(C(=O)NNC(=O)c3ccco3)cc2C1
InChIInChI=1S/C18H22N2O3S/c1-18(2,3)12-6-7-14-11(9-12)10-15(24-14)17(22)20-19-16(21)13-5-4-8-23-13/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyDRJZDMSBJRACGB-UHFFFAOYSA-N
XLogP3.57
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 24553795
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30689405
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60590111
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 42917643
5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715
5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42938402

Frequently Asked Questions

What is the IUPAC name of N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide?
The IUPAC name of N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide (CID 42997982) is N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide.
What is the SMILES notation for N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide?
The canonical SMILES for N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide is CC(C)(C)C1CCc2sc(C(=O)NNC(=O)c3ccco3)cc2C1.
What is the InChIKey of N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide?
The InChIKey is DRJZDMSBJRACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-18(2,3)12-6-7-14-11(9-12)10-15(24-14)17(22)20-19-16(21)13-5-4-8-23-13/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide?
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide has a molecular weight of 346.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide is sourced from PubChem (CID 42997982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).