N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

C23H25Cl3N2O2S — CID 17117833

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c1Cl
InChIInChI=1S/C23H25Cl3N2O2S/c1-11-18(24)12(2)20(26)21(19(11)25)30-10-17(29)28-22-15(9-27)14-7-6-13(23(3,4)5)8-16(14)31-22/h13H,6-8,10H2,1-5H3,(H,28,29)
InChIKeyGFRXFNMLLZQUTG-UHFFFAOYSA-N
MW499.89 g/mol
LogP7.37
Rot. Bonds4

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17117833) has the molecular formula C23H25Cl3N2O2S and a molecular weight of 499.89 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17117833
Molecular FormulaC23H25Cl3N2O2S
Molecular Weight499.89 g/mol
Exact Mass498.07
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c1Cl
InChIInChI=1S/C23H25Cl3N2O2S/c1-11-18(24)12(2)20(26)21(19(11)25)30-10-17(29)28-22-15(9-27)14-7-6-13(23(3,4)5)8-16(14)31-22/h13H,6-8,10H2,1-5H3,(H,28,29)
InChIKeyGFRXFNMLLZQUTG-UHFFFAOYSA-N
XLogP7.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.89
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide with MolForge

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Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 71894408
[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7696494
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23802758
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815
[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7775758
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 2231176
[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 40578441

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17117833) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c1Cl.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is GFRXFNMLLZQUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O2S/c1-11-18(24)12(2)20(26)21(19(11)25)30-10-17(29)28-22-15(9-27)14-7-6-13(23(3,4)5)8-16(14)31-22/h13H,6-8,10H2,1-5H3,(H,28,29).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 499.89 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17117833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).