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

C24H24N2O5S2 — CID 1295418

IUPACmethyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H24N2O5S2/c1-26(33(29,30)16-10-4-3-5-11-16)19-14-8-6-12-17(19)22(27)25-23-21(24(28)31-2)18-13-7-9-15-20(18)32-23/h3-6,8,10-12,14H,7,9,13,15H2,1-2H3,(H,25,27)
InChIKeyMUQJXKOMDAZRPE-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.49
Rot. Bonds6

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

methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1295418) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1295418
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Namemethyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H24N2O5S2/c1-26(33(29,30)16-10-4-3-5-11-16)19-14-8-6-12-17(19)22(27)25-23-21(24(28)31-2)18-13-7-9-15-20(18)32-23/h3-6,8,10-12,14H,7,9,13,15H2,1-2H3,(H,25,27)
InChIKeyMUQJXKOMDAZRPE-UHFFFAOYSA-N
XLogP4.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1295418) is methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MUQJXKOMDAZRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-26(33(29,30)16-10-4-3-5-11-16)19-14-8-6-12-17(19)22(27)25-23-21(24(28)31-2)18-13-7-9-15-20(18)32-23/h3-6,8,10-12,14H,7,9,13,15H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1295418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).