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

C20H23N3O4S — CID 112803345

IUPACmethyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)Cc2nnc(-c3cc4c(s3)CCCC4)o2)oc1C
InChIInChI=1S/C20H23N3O4S/c1-12-15(20(24)25-3)9-14(26-12)10-23(2)11-18-21-22-19(27-18)17-8-13-6-4-5-7-16(13)28-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyDVPJVEKKSXITKO-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.00
Rot. Bonds6

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

methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate (PubChem CID 112803345) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate
PubChem CID112803345
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)Cc2nnc(-c3cc4c(s3)CCCC4)o2)oc1C
InChIInChI=1S/C20H23N3O4S/c1-12-15(20(24)25-3)9-14(26-12)10-23(2)11-18-21-22-19(27-18)17-8-13-6-4-5-7-16(13)28-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyDVPJVEKKSXITKO-UHFFFAOYSA-N
XLogP4.00
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate (CID 112803345) is methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate is COC(=O)c1cc(CN(C)Cc2nnc(-c3cc4c(s3)CCCC4)o2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate?
The InChIKey is DVPJVEKKSXITKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12-15(20(24)25-3)9-14(26-12)10-23(2)11-18-21-22-19(27-18)17-8-13-6-4-5-7-16(13)28-17/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 112803345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).