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

C25H26N2O5S2 — CID 1289922

IUPACmethyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCCC2
InChIInChI=1S/C25H26N2O5S2/c1-16-8-14-19(15-9-16)34(30,31)27(2)18-12-10-17(11-13-18)23(28)26-24-22(25(29)32-3)20-6-4-5-7-21(20)33-24/h8-15H,4-7H2,1-3H3,(H,26,28)
InChIKeyPPAYUGIXYIWIJJ-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.80
Rot. Bonds6

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

methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1289922) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1289922
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Namemethyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCCC2
InChIInChI=1S/C25H26N2O5S2/c1-16-8-14-19(15-9-16)34(30,31)27(2)18-12-10-17(11-13-18)23(28)26-24-22(25(29)32-3)20-6-4-5-7-21(20)33-24/h8-15H,4-7H2,1-3H3,(H,26,28)
InChIKeyPPAYUGIXYIWIJJ-UHFFFAOYSA-N
XLogP4.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1289922) is methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PPAYUGIXYIWIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-16-8-14-19(15-9-16)34(30,31)27(2)18-12-10-17(11-13-18)23(28)26-24-22(25(29)32-3)20-6-4-5-7-21(20)33-24/h8-15H,4-7H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1289922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).