bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane

C48H69N3O3S — CID 159510833

IUPACbis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane
SMILESCC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1cnc2c(c1)CNC2
InChIInChI=1S/2C8H8O.C8H8S.C7H8N2.C7H7NO.5C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-7-6(1)2-4-9-7;5*1-2/h3*1-4H,5-6H2;1-3,8H,4-5H2;1,3,5H,2,4H2;5*1-2H3
InChIKeyMAOTVPRBBLWOOL-UHFFFAOYSA-N
MW768.17 g/mol
LogP12.41
Rot. Bonds

About bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane

bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane (PubChem CID 159510833) has the molecular formula C48H69N3O3S and a molecular weight of 768.17 g/mol. Its IUPAC name is bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane.

Molecular Properties

Compound Namebis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane
PubChem CID159510833
Molecular FormulaC48H69N3O3S
Molecular Weight768.17 g/mol
Exact Mass767.51
IUPAC Namebis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane
SMILESCC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1cnc2c(c1)CNC2
InChIInChI=1S/2C8H8O.C8H8S.C7H8N2.C7H7NO.5C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-7-6(1)2-4-9-7;5*1-2/h3*1-4H,5-6H2;1-3,8H,4-5H2;1,3,5H,2,4H2;5*1-2H3
InChIKeyMAOTVPRBBLWOOL-UHFFFAOYSA-N
XLogP12.41
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.17
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane?
The IUPAC name of bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane (CID 159510833) is bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane.
What is the SMILES notation for bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane?
The canonical SMILES for bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane is CC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1cnc2c(c1)CNC2.
What is the InChIKey of bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane?
The InChIKey is MAOTVPRBBLWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O.C8H8S.C7H8N2.C7H7NO.5C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-7-6(1)2-4-9-7;5*1-2/h3*1-4H,5-6H2;1-3,8H,4-5H2;1,3,5H,2,4H2;5*1-2H3.
What are the key properties of bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane?
bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane has a molecular weight of 768.17 g/mol, XLogP of 12.41, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1-benzothiophene;2,3-dihydrofuro[2,3-c]pyridine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;ethane is sourced from PubChem (CID 159510833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).