7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide

C23H24BrClN2O3S — CID 17336196

IUPAC7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cccc2c1Cl
InChIInChI=1S/C23H24BrClN2O3S/c1-22(2,3)27-20(28)19-17(25)15-7-6-8-16(18(15)31-19)26-21(29)23(4,5)30-14-11-9-13(24)10-12-14/h6-12H,1-5H3,(H,26,29)(H,27,28)
InChIKeyDPEFYMYPYMMNSV-UHFFFAOYSA-N
MW523.88 g/mol
LogP6.64
Rot. Bonds5

About 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide

7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 17336196) has the molecular formula C23H24BrClN2O3S and a molecular weight of 523.88 g/mol. Its IUPAC name is 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID17336196
Molecular FormulaC23H24BrClN2O3S
Molecular Weight523.88 g/mol
Exact Mass522.04
IUPAC Name7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cccc2c1Cl
InChIInChI=1S/C23H24BrClN2O3S/c1-22(2,3)27-20(28)19-17(25)15-7-6-8-16(18(15)31-19)26-21(29)23(4,5)30-14-11-9-13(24)10-12-14/h6-12H,1-5H3,(H,26,29)(H,27,28)
InChIKeyDPEFYMYPYMMNSV-UHFFFAOYSA-N
XLogP6.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.88
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17313655
N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
CID 17274787
N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 17336185
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
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098540
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-[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 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide (CID 17336196) is 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide is CC(C)(C)NC(=O)c1sc2c(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cccc2c1Cl.
What is the InChIKey of 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is DPEFYMYPYMMNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN2O3S/c1-22(2,3)27-20(28)19-17(25)15-7-6-8-16(18(15)31-19)26-21(29)23(4,5)30-14-11-9-13(24)10-12-14/h6-12H,1-5H3,(H,26,29)(H,27,28).
What are the key properties of 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 523.88 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17336196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).