methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H26N2O5S2 — CID 1253197

IUPACmethyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2
InChIInChI=1S/C25H26N2O5S2/c1-15-8-4-6-10-19(15)27-34(30,31)21-14-17(13-12-16(21)2)23(28)26-24-22(25(29)32-3)18-9-5-7-11-20(18)33-24/h4,6,8,10,12-14,27H,5,7,9,11H2,1-3H3,(H,26,28)
InChIKeyPCKAVDWEWDCYHR-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.08
Rot. Bonds6

About methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1253197) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1253197
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Namemethyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2
InChIInChI=1S/C25H26N2O5S2/c1-15-8-4-6-10-19(15)27-34(30,31)21-14-17(13-12-16(21)2)23(28)26-24-22(25(29)32-3)18-9-5-7-11-20(18)33-24/h4,6,8,10,12-14,27H,5,7,9,11H2,1-3H3,(H,26,28)
InChIKeyPCKAVDWEWDCYHR-UHFFFAOYSA-N
XLogP5.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
ethyl 2-{[(2E)-3-(4-methylphenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1663789
Ethyl 2-(p-tolylsulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
CID 1866916
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2465488
methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2467179
Ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
CID 3265545
Ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
CID 4147906
Ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4623229
Methyl 2-(2-tosylacetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 7543794
Ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-benzothiophene-3-carboxylate
CID 11690668
Ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
CID 15955341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1253197) is methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PCKAVDWEWDCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-15-8-4-6-10-19(15)27-34(30,31)21-14-17(13-12-16(21)2)23(28)26-24-22(25(29)32-3)18-9-5-7-11-20(18)33-24/h4,6,8,10,12-14,27H,5,7,9,11H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1253197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).