N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide

C26H31ClN2O5S — CID 17274391

IUPACN-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc(OCC)c1OCC
InChIInChI=1S/C26H31ClN2O5S/c1-7-32-18-13-15(14-19(33-8-2)21(18)34-9-3)24(30)28-17-12-10-11-16-20(27)23(35-22(16)17)25(31)29-26(4,5)6/h10-14H,7-9H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyFNTKBTKXXPBKFQ-UHFFFAOYSA-N
MW519.06 g/mol
LogP6.53
Rot. Bonds9

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

N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide (PubChem CID 17274391) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
PubChem CID17274391
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC NameN-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc(OCC)c1OCC
InChIInChI=1S/C26H31ClN2O5S/c1-7-32-18-13-15(14-19(33-8-2)21(18)34-9-3)24(30)28-17-12-10-11-16-20(27)23(35-22(16)17)25(31)29-26(4,5)6/h10-14H,7-9H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyFNTKBTKXXPBKFQ-UHFFFAOYSA-N
XLogP6.53
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
CID 17274787
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690
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
N-(2,3-dimethylphenyl)-3,4,5-triethoxybenzamide
CID 1219709
N-(2,1,3-benzothiadiazol-4-yl)-3,4,5-triethoxybenzamide
CID 4590084
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
3,4,5-triethoxy-N-(2-propan-2-ylphenyl)benzamide
CID 1350696
3-chloro-4,5-diethoxy-N-(2-ethylphenyl)benzamide
CID 5217703
N-(2-chlorophenyl)-3,4-diethoxy-5-iodobenzamide
CID 3878206

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide (CID 17274391) is N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide is CCOc1cc(C(=O)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc(OCC)c1OCC.
What is the InChIKey of N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is FNTKBTKXXPBKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-7-32-18-13-15(14-19(33-8-2)21(18)34-9-3)24(30)28-17-12-10-11-16-20(27)23(35-22(16)17)25(31)29-26(4,5)6/h10-14H,7-9H2,1-6H3,(H,28,30)(H,29,31).
What are the key properties of N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 519.06 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17274391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).