methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19N3O7S2 — CID 4130755

IUPACmethyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3ccco3)o2)sc2c1CCC(C)C2
InChIInChI=1S/C19H19N3O7S2/c1-10-5-6-11-13(8-10)30-17(15(11)18(24)27-2)20-14(23)9-31(25,26)19-22-21-16(29-19)12-4-3-7-28-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,23)
InChIKeyINGYKNITGZKDRD-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4130755) has the molecular formula C19H19N3O7S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4130755
Molecular FormulaC19H19N3O7S2
Molecular Weight465.51 g/mol
Exact Mass465.07
IUPAC Namemethyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3ccco3)o2)sc2c1CCC(C)C2
InChIInChI=1S/C19H19N3O7S2/c1-10-5-6-11-13(8-10)30-17(15(11)18(24)27-2)20-14(23)9-31(25,26)19-22-21-16(29-19)12-4-3-7-28-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,23)
InChIKeyINGYKNITGZKDRD-UHFFFAOYSA-N
XLogP2.71
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4062705
methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050790
ethyl 6-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3661683
methyl 2-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3334779
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3532960
methyl 2-[[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5225305
methyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3554441
methyl 6-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085908
methyl 2-[[2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4140077
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
methyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3529683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4130755) is methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3ccco3)o2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is INGYKNITGZKDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S2/c1-10-5-6-11-13(8-10)30-17(15(11)18(24)27-2)20-14(23)9-31(25,26)19-22-21-16(29-19)12-4-3-7-28-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4130755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).