N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide

C15H17Cl3N2OS — CID 1028271

IUPACN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C#N)C1
InChIInChI=1S/C15H17Cl3N2OS/c1-14(2,3)8-4-5-9-10(7-19)12(22-11(9)6-8)20-13(21)15(16,17)18/h8H,4-6H2,1-3H3,(H,20,21)/t8-/m0/s1
InChIKeyZNKOYPSJHONJJY-QMMMGPOBSA-N
MW379.74 g/mol
LogP5.08
Rot. Bonds1

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide (PubChem CID 1028271) has the molecular formula C15H17Cl3N2OS and a molecular weight of 379.74 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
PubChem CID1028271
Molecular FormulaC15H17Cl3N2OS
Molecular Weight379.74 g/mol
Exact Mass378.01
IUPAC NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C#N)C1
InChIInChI=1S/C15H17Cl3N2OS/c1-14(2,3)8-4-5-9-10(7-19)12(22-11(9)6-8)20-13(21)15(16,17)18/h8H,4-6H2,1-3H3,(H,20,21)/t8-/m0/s1
InChIKeyZNKOYPSJHONJJY-QMMMGPOBSA-N
XLogP5.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
6-tert-butyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5154373
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
CID 95271562
2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270343
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3724001
(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 840031
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486
6-tert-butyl-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 91679978
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide (CID 1028271) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C#N)C1.
What is the InChIKey of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide?
The InChIKey is ZNKOYPSJHONJJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17Cl3N2OS/c1-14(2,3)8-4-5-9-10(7-19)12(22-11(9)6-8)20-13(21)15(16,17)18/h8H,4-6H2,1-3H3,(H,20,21)/t8-/m0/s1.
What are the key properties of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide?
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide has a molecular weight of 379.74 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 1028271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).