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

C19H22N2O5S2 — CID 2467179

IUPACmethyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C19H22N2O5S2/c1-26-19(23)17-14-10-6-7-11-15(14)27-18(17)20-16(22)12-21(28(2,24)25)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,22)
InChIKeyORMALYYJVLKJLR-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.82
Rot. Bonds6

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

methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2467179) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2467179
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namemethyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C19H22N2O5S2/c1-26-19(23)17-14-10-6-7-11-15(14)27-18(17)20-16(22)12-21(28(2,24)25)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,22)
InChIKeyORMALYYJVLKJLR-UHFFFAOYSA-N
XLogP2.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2467179) is methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ORMALYYJVLKJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-26-19(23)17-14-10-6-7-11-15(14)27-18(17)20-16(22)12-21(28(2,24)25)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2467179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).