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

C26H28N2O5S2 — CID 4305179

IUPACmethyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc2c1CCCC2
InChIInChI=1S/C26H28N2O5S2/c1-15-9-10-16(2)20(13-15)28-35(31,32)22-14-18(12-11-17(22)3)24(29)27-25-23(26(30)33-4)19-7-5-6-8-21(19)34-25/h9-14,28H,5-8H2,1-4H3,(H,27,29)
InChIKeyXCBZOSURSBFPIC-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.39
Rot. Bonds6

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

methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4305179) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4305179
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Namemethyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc2c1CCCC2
InChIInChI=1S/C26H28N2O5S2/c1-15-9-10-16(2)20(13-15)28-35(31,32)22-14-18(12-11-17(22)3)24(29)27-25-23(26(30)33-4)19-7-5-6-8-21(19)34-25/h9-14,28H,5-8H2,1-4H3,(H,27,29)
InChIKeyXCBZOSURSBFPIC-UHFFFAOYSA-N
XLogP5.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126412699
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126415584
methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55377161
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538571
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16651013
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134971840
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4305179) is methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XCBZOSURSBFPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-15-9-10-16(2)20(13-15)28-35(31,32)22-14-18(12-11-17(22)3)24(29)27-25-23(26(30)33-4)19-7-5-6-8-21(19)34-25/h9-14,28H,5-8H2,1-4H3,(H,27,29).
What are the key properties of methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4305179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).