ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate

C27H26N2O6S2 — CID 99938827

IUPACethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)cc1
InChIInChI=1S/C27H26N2O6S2/c1-5-35-27(31)18-7-9-20(10-8-18)28-26(30)24-16-19-15-21(11-13-23(19)36-24)29(3)37(32,33)25-14-17(2)6-12-22(25)34-4/h6-16H,5H2,1-4H3,(H,28,30)
InChIKeyZPFLXXOTJASOHS-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.47
Rot. Bonds8

About ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate

ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate (PubChem CID 99938827) has the molecular formula C27H26N2O6S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate
PubChem CID99938827
Molecular FormulaC27H26N2O6S2
Molecular Weight538.65 g/mol
Exact Mass538.12
IUPAC Nameethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)cc1
InChIInChI=1S/C27H26N2O6S2/c1-5-35-27(31)18-7-9-20(10-8-18)28-26(30)24-16-19-15-21(11-13-23(19)36-24)29(3)37(32,33)25-14-17(2)6-12-22(25)34-4/h6-16H,5H2,1-4H3,(H,28,30)
InChIKeyZPFLXXOTJASOHS-UHFFFAOYSA-N
XLogP5.47
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 92670656
N-[(2S)-butan-2-yl]-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670616
N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670658
N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 99938854
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938848
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767947
N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670483
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-propyl-1-benzothiophene-2-carboxamide
CID 92670479
N-(5-chloro-2-methoxyphenyl)-5-[ethylsulfonyl(methyl)amino]-1-benzothiophene-2-carboxamide
CID 50810479
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate (CID 99938827) is ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)cc1.
What is the InChIKey of ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate?
The InChIKey is ZPFLXXOTJASOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S2/c1-5-35-27(31)18-7-9-20(10-8-18)28-26(30)24-16-19-15-21(11-13-23(19)36-24)29(3)37(32,33)25-14-17(2)6-12-22(25)34-4/h6-16H,5H2,1-4H3,(H,28,30).
What are the key properties of ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate?
ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate has a molecular weight of 538.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 99938827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).