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

C21H26N2O5S2 — CID 2384192

IUPACmethyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O5S2/c1-13-9-10-15(11-14(13)2)23(30(4,26)27)12-18(24)22-20-19(21(25)28-3)16-7-5-6-8-17(16)29-20/h9-11H,5-8,12H2,1-4H3,(H,22,24)
InChIKeyVFDPVSVAWNRAJX-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.44
Rot. Bonds6

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

methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2384192) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2384192
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namemethyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O5S2/c1-13-9-10-15(11-14(13)2)23(30(4,26)27)12-18(24)22-20-19(21(25)28-3)16-7-5-6-8-17(16)29-20/h9-11H,5-8,12H2,1-4H3,(H,22,24)
InChIKeyVFDPVSVAWNRAJX-UHFFFAOYSA-N
XLogP3.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]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-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2384192) is methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VFDPVSVAWNRAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-13-9-10-15(11-14(13)2)23(30(4,26)27)12-18(24)22-20-19(21(25)28-3)16-7-5-6-8-17(16)29-20/h9-11H,5-8,12H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2384192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).