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

C15H21ClN2O2S — CID 4961630

IUPAC5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)(C)C1CCc2sc(C(=O)NNC(=O)CCl)cc2C1
InChIInChI=1S/C15H21ClN2O2S/c1-15(2,3)10-4-5-11-9(6-10)7-12(21-11)14(20)18-17-13(19)8-16/h7,10H,4-6,8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyJOKIKXBTFOWSCI-UHFFFAOYSA-N
MW328.87 g/mol
LogP2.90
Rot. Bonds2

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

5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 4961630) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID4961630
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)(C)C1CCc2sc(C(=O)NNC(=O)CCl)cc2C1
InChIInChI=1S/C15H21ClN2O2S/c1-15(2,3)10-4-5-11-9(6-10)7-12(21-11)14(20)18-17-13(19)8-16/h7,10H,4-6,8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyJOKIKXBTFOWSCI-UHFFFAOYSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9426780
N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 24553795
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'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 8622479
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
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
[(2S,3S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9426767
[2-(carbamoylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652308

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 4961630) is 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC(C)(C)C1CCc2sc(C(=O)NNC(=O)CCl)cc2C1.
What is the InChIKey of 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is JOKIKXBTFOWSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-15(2,3)10-4-5-11-9(6-10)7-12(21-11)14(20)18-17-13(19)8-16/h7,10H,4-6,8H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 328.87 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 4961630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).