1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline

C45H36N8OS — CID 159084815

IUPAC1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
SMILESc1ccc2[nH]ncc2c1.c1ccc2c[nH]cc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C9H7N.C8H7N.C8H6O.C8H6S.C7H6N2.C5H4N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-9-5-7(8)3-1;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;1-6,9H;2*1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9)
InChIKeyKBHWHDTVSJDINS-UHFFFAOYSA-N
MW736.91 g/mol
LogP11.65
Rot. Bonds

About 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline

1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline (PubChem CID 159084815) has the molecular formula C45H36N8OS and a molecular weight of 736.91 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
PubChem CID159084815
Molecular FormulaC45H36N8OS
Molecular Weight736.91 g/mol
Exact Mass736.27
IUPAC Name1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
SMILESc1ccc2[nH]ncc2c1.c1ccc2c[nH]cc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C9H7N.C8H7N.C8H6O.C8H6S.C7H6N2.C5H4N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-9-5-7(8)3-1;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;1-6,9H;2*1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9)
InChIKeyKBHWHDTVSJDINS-UHFFFAOYSA-N
XLogP11.65
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 511.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline
CID 158497886
1-benzofuran;1-benzothiophene;2H-isoindole
CID 161318272
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indazole;1H-indole;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 158039060
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
CID 159812743
7H-purine;thieno[2,3-b]pyridine
CID 144552506
1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
CID 161137361
1-benzofuran;1H-indazole
CID 121363040
1H-indazole;quinoline
CID 67837536
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
CID 161273330
cinnoline;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-c]pyrimidine;1H-indazole;indolizine;2H-isoindole;isoquinoline;phthalazine;7H-purine;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-b]pyridazine;quinazoline;quinoline;quinoxaline;thieno[2,3-d]pyrimidine
CID 157407086
1-benzofuran;1-benzothiophene;1H-indole;methane
CID 159295351
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;ethane;1H-indazole;quinoline
CID 160876829

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline?
The IUPAC name of 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline (CID 159084815) is 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline?
The canonical SMILES for 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline is c1ccc2[nH]ncc2c1.c1ccc2c[nH]cc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline?
The InChIKey is KBHWHDTVSJDINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H7N.C8H6O.C8H6S.C7H6N2.C5H4N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-9-5-7(8)3-1;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;1-6,9H;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;2H-isoindole;7H-purine;quinoline?
1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline has a molecular weight of 736.91 g/mol, XLogP of 11.65, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline is sourced from PubChem (CID 159084815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).