2-benzofuran;1-benzothiophene;ethane;indolizine

C28H31NOS — CID 145202005

IUPAC2-benzofuran;1-benzothiophene;ethane;indolizine
SMILESCC.CC.c1ccc2cocc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C2H6/c1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2/h1-7H;2*1-6H;2*1-2H3
InChIKeyZURNQFHXEVERIG-UHFFFAOYSA-N
MW429.63 g/mol
LogP9.33
Rot. Bonds

About 2-benzofuran;1-benzothiophene;ethane;indolizine

2-benzofuran;1-benzothiophene;ethane;indolizine (PubChem CID 145202005) has the molecular formula C28H31NOS and a molecular weight of 429.63 g/mol. Its IUPAC name is 2-benzofuran;1-benzothiophene;ethane;indolizine.

Molecular Properties

Compound Name2-benzofuran;1-benzothiophene;ethane;indolizine
PubChem CID145202005
Molecular FormulaC28H31NOS
Molecular Weight429.63 g/mol
Exact Mass429.21
IUPAC Name2-benzofuran;1-benzothiophene;ethane;indolizine
SMILESCC.CC.c1ccc2cocc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C2H6/c1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2/h1-7H;2*1-6H;2*1-2H3
InChIKeyZURNQFHXEVERIG-UHFFFAOYSA-N
XLogP9.33
TPSA17.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophene
CID 175697738
1-benzothiophene
CID 7221
1-benzothiophene;gadolinium;hydrochloride
CID 174939578
1-benzothiophene;ethane;propan-2-one
CID 90838293
indolizine
CID 9230
1-benzothiophene;propan-2-amine
CID 67916286
1-benzothiophene borate
CID 19601166
1-benzothiophene;thiophene
CID 67877268
indolizine;toluene
CID 175477337
1-benzothiophene;cyclopenta-1,3-diene
CID 145348127
1-benzothiophene;thieno[2,3-e][1]benzothiole
CID 158748847
1-benzothiophene;ethane;pentan-2-one
CID 91163325

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran;1-benzothiophene;ethane;indolizine?
The IUPAC name of 2-benzofuran;1-benzothiophene;ethane;indolizine (CID 145202005) is 2-benzofuran;1-benzothiophene;ethane;indolizine.
What is the SMILES notation for 2-benzofuran;1-benzothiophene;ethane;indolizine?
The canonical SMILES for 2-benzofuran;1-benzothiophene;ethane;indolizine is CC.CC.c1ccc2cocc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1.
What is the InChIKey of 2-benzofuran;1-benzothiophene;ethane;indolizine?
The InChIKey is ZURNQFHXEVERIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H6S.2C2H6/c1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2/h1-7H;2*1-6H;2*1-2H3.
What are the key properties of 2-benzofuran;1-benzothiophene;ethane;indolizine?
2-benzofuran;1-benzothiophene;ethane;indolizine has a molecular weight of 429.63 g/mol, XLogP of 9.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran;1-benzothiophene;ethane;indolizine is sourced from PubChem (CID 145202005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).