(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone

C19H22FNOS — CID 4868422

IUPAC(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone
SMILESCC(C)(C)C1CCc2c(sc(N)c2C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H22FNOS/c1-19(2,3)12-7-8-14-15(10-12)23-18(21)16(14)17(22)11-5-4-6-13(20)9-11/h4-6,9,12H,7-8,10,21H2,1-3H3
InChIKeyQMNUABQTEYKEST-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.85
Rot. Bonds2

About (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone

(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone (PubChem CID 4868422) has the molecular formula C19H22FNOS and a molecular weight of 331.46 g/mol. Its IUPAC name is (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone
PubChem CID4868422
Molecular FormulaC19H22FNOS
Molecular Weight331.46 g/mol
Exact Mass331.14
IUPAC Name(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone
SMILESCC(C)(C)C1CCc2c(sc(N)c2C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H22FNOS/c1-19(2,3)12-7-8-14-15(10-12)23-18(21)16(14)17(22)11-5-4-6-13(20)9-11/h4-6,9,12H,7-8,10,21H2,1-3H3
InChIKeyQMNUABQTEYKEST-UHFFFAOYSA-N
XLogP4.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone 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

(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(3-fluorophenyl)methanone
CID 11129084
2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325519
(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40569867
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4122446
6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776365
ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 18182175
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2945702
N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5058888
6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
(6S)-6-tert-butyl-2-[(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126214847

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone (CID 4868422) is (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone is CC(C)(C)C1CCc2c(sc(N)c2C(=O)c2cccc(F)c2)C1.
What is the InChIKey of (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone?
The InChIKey is QMNUABQTEYKEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNOS/c1-19(2,3)12-7-8-14-15(10-12)23-18(21)16(14)17(22)11-5-4-6-13(20)9-11/h4-6,9,12H,7-8,10,21H2,1-3H3.
What are the key properties of (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone?
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone has a molecular weight of 331.46 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 4868422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).