methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H23N3O3S — CID 112796351

IUPACmethyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1Cc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C22H23N3O3S/c1-27-22(26)17-10-14-6-2-3-8-16(14)12-25(17)13-20-23-24-21(28-20)19-11-15-7-4-5-9-18(15)29-19/h2-3,6,8,11,17H,4-5,7,9-10,12-13H2,1H3
InChIKeyXDOPPIDANRNDSD-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.78
Rot. Bonds4

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

methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112796351) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112796351
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namemethyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1Cc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C22H23N3O3S/c1-27-22(26)17-10-14-6-2-3-8-16(14)12-25(17)13-20-23-24-21(28-20)19-11-15-7-4-5-9-18(15)29-19/h2-3,6,8,11,17H,4-5,7,9-10,12-13H2,1H3
InChIKeyXDOPPIDANRNDSD-UHFFFAOYSA-N
XLogP3.78
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112796351) is methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1Cc1nnc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XDOPPIDANRNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-27-22(26)17-10-14-6-2-3-8-16(14)12-25(17)13-20-23-24-21(28-20)19-11-15-7-4-5-9-18(15)29-19/h2-3,6,8,11,17H,4-5,7,9-10,12-13H2,1H3.
What are the key properties of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112796351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).