methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H28N2O5S2 — CID 126118316

IUPACmethyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C26H28N2O5S2/c1-17-13-18(2)15-19(14-17)28(35(31,32)20-9-5-4-6-10-20)16-23(29)27-25-24(26(30)33-3)21-11-7-8-12-22(21)34-25/h4-6,9-10,13-15H,7-8,11-12,16H2,1-3H3,(H,27,29)
InChIKeyAHRUGJXKCHEDNK-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.86
Rot. Bonds7

About methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126118316) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126118316
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Namemethyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C26H28N2O5S2/c1-17-13-18(2)15-19(14-17)28(35(31,32)20-9-5-4-6-10-20)16-23(29)27-25-24(26(30)33-3)21-11-7-8-12-22(21)34-25/h4-6,9-10,13-15H,7-8,11-12,16H2,1-3H3,(H,27,29)
InChIKeyAHRUGJXKCHEDNK-UHFFFAOYSA-N
XLogP4.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126122109
methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126128414
methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126155255
methyl 2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126139404
methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30269337
ethyl 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3959654
ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126181621
methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126121502
ethyl 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51345491
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4261979
ethyl 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897
ethyl 2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126119395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126118316) is methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AHRUGJXKCHEDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-17-13-18(2)15-19(14-17)28(35(31,32)20-9-5-4-6-10-20)16-23(29)27-25-24(26(30)33-3)21-11-7-8-12-22(21)34-25/h4-6,9-10,13-15H,7-8,11-12,16H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126118316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).