N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide

C23H22Cl4N2O3S — CID 17336185

IUPACN-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1Cl
InChIInChI=1S/C23H22Cl4N2O3S/c1-10-15(24)11(2)17(26)19(16(10)25)32-9-14(30)28-13-8-6-7-12-18(27)21(33-20(12)13)22(31)29-23(3,4)5/h6-8H,9H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyUYKUQXVJJWIZRQ-UHFFFAOYSA-N
MW548.32 g/mol
LogP7.68
Rot. Bonds5

About N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide

N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide (PubChem CID 17336185) has the molecular formula C23H22Cl4N2O3S and a molecular weight of 548.32 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
PubChem CID17336185
Molecular FormulaC23H22Cl4N2O3S
Molecular Weight548.32 g/mol
Exact Mass546.01
IUPAC NameN-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1Cl
InChIInChI=1S/C23H22Cl4N2O3S/c1-10-15(24)11(2)17(26)19(16(10)25)32-9-14(30)28-13-8-6-7-12-18(27)21(33-20(12)13)22(31)29-23(3,4)5/h6-8H,9H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyUYKUQXVJJWIZRQ-UHFFFAOYSA-N
XLogP7.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.32
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
CID 17274787
7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17336196
2-(2,4,6-trichloro-3,5-dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22778548
N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17313655
N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17336257
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274185
N-tert-butyl-3-chloro-7-[(4-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098540
N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17274417

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide (CID 17336185) is N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide is Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide?
The InChIKey is UYKUQXVJJWIZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl4N2O3S/c1-10-15(24)11(2)17(26)19(16(10)25)32-9-14(30)28-13-8-6-7-12-18(27)21(33-20(12)13)22(31)29-23(3,4)5/h6-8H,9H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 548.32 g/mol, XLogP of 7.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17336185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).