oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole

C20H23NO4S — CID 24983492

IUPACoxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CN(CCC1CCCc3sccc31)C2
InChIInChI=1S/C18H21NS.C2H2O4/c1-2-5-16-13-19(12-15(16)4-1)10-8-14-6-3-7-18-17(14)9-11-20-18;3-1(4)2(5)6/h1-2,4-5,9,11,14H,3,6-8,10,12-13H2;(H,3,4)(H,5,6)
InChIKeyQUHSMZQCMJGRDE-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.73
Rot. Bonds3

About oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole

oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole (PubChem CID 24983492) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Nameoxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole
PubChem CID24983492
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameoxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CN(CCC1CCCc3sccc31)C2
InChIInChI=1S/C18H21NS.C2H2O4/c1-2-5-16-13-19(12-15(16)4-1)10-8-14-6-3-7-18-17(14)9-11-20-18;3-1(4)2(5)6/h1-2,4-5,9,11,14H,3,6-8,10,12-13H2;(H,3,4)(H,5,6)
InChIKeyQUHSMZQCMJGRDE-UHFFFAOYSA-N
XLogP3.73
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole?
The IUPAC name of oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole (CID 24983492) is oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole.
What is the SMILES notation for oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole?
The canonical SMILES for oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole is O=C(O)C(=O)O.c1ccc2c(c1)CN(CCC1CCCc3sccc31)C2.
What is the InChIKey of oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole?
The InChIKey is QUHSMZQCMJGRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS.C2H2O4/c1-2-5-16-13-19(12-15(16)4-1)10-8-14-6-3-7-18-17(14)9-11-20-18;3-1(4)2(5)6/h1-2,4-5,9,11,14H,3,6-8,10,12-13H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole?
oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole has a molecular weight of 373.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole is sourced from PubChem (CID 24983492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).