1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline

C37H29N7OS — CID 68641188

IUPAC1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
SMILESc1ccc2[nH]ncc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C9H7N.C8H6O.C8H6S.C7H6N2.C5H4N4/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-4-5(8-2-6-1)9-3-7-4/h1-7H;2*1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9)
InChIKeyTUNRVOLFZBWVGC-UHFFFAOYSA-N
MW619.75 g/mol
LogP9.48
Rot. Bonds

About 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline

1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline (PubChem CID 68641188) has the molecular formula C37H29N7OS and a molecular weight of 619.75 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
PubChem CID68641188
Molecular FormulaC37H29N7OS
Molecular Weight619.75 g/mol
Exact Mass619.22
IUPAC Name1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
SMILESc1ccc2[nH]ncc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C9H7N.C8H6O.C8H6S.C7H6N2.C5H4N4/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-4-5(8-2-6-1)9-3-7-4/h1-7H;2*1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9)
InChIKeyTUNRVOLFZBWVGC-UHFFFAOYSA-N
XLogP9.48
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline?
The IUPAC name of 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline (CID 68641188) is 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline?
The canonical SMILES for 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline is c1ccc2[nH]ncc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline?
The InChIKey is TUNRVOLFZBWVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H6O.C8H6S.C7H6N2.C5H4N4/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-4-5(8-2-6-1)9-3-7-4/h1-7H;2*1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9).
What are the key properties of 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline?
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline has a molecular weight of 619.75 g/mol, XLogP of 9.48, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline is sourced from PubChem (CID 68641188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).