N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

C26H26N2O5S2 — CID 92670658

IUPACN-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1
InChIInChI=1S/C26H26N2O5S2/c1-5-33-21-9-7-6-8-20(21)27-26(29)24-16-18-15-19(11-13-23(18)34-24)28(3)35(30,31)25-14-17(2)10-12-22(25)32-4/h6-16H,5H2,1-4H3,(H,27,29)
InChIKeyDOBVAUIGEIJJCK-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.69
Rot. Bonds8

About N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (PubChem CID 92670658) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
PubChem CID92670658
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC NameN-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1
InChIInChI=1S/C26H26N2O5S2/c1-5-33-21-9-7-6-8-20(21)27-26(29)24-16-18-15-19(11-13-23(18)34-24)28(3)35(30,31)25-14-17(2)10-12-22(25)32-4/h6-16H,5H2,1-4H3,(H,27,29)
InChIKeyDOBVAUIGEIJJCK-UHFFFAOYSA-N
XLogP5.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938848
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 92670656
ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate
CID 99938827
N-[(2S)-butan-2-yl]-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670616
N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 99938854
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
N-(2-ethoxyphenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetamide
CID 126394171
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 99938629
N-(5-chloro-2-methoxyphenyl)-5-[ethylsulfonyl(methyl)amino]-1-benzothiophene-2-carboxamide
CID 50810479
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
N-(2-ethoxyphenyl)-4-methoxy-3-[methoxy(methyl)sulfamoyl]benzamide
CID 9192356

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (CID 92670658) is N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is CCOc1ccccc1NC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1.
What is the InChIKey of N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is DOBVAUIGEIJJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-5-33-21-9-7-6-8-20(21)27-26(29)24-16-18-15-19(11-13-23(18)34-24)28(3)35(30,31)25-14-17(2)10-12-22(25)32-4/h6-16H,5H2,1-4H3,(H,27,29).
What are the key properties of N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92670658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).