1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole

C49H46N14OS2 — CID 160579420

IUPAC1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole
SMILESc1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccncc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1conn1.c1cscn1
InChIInChI=1S/C9H7N.C8H7N.C8H6S.C5H5N.2C4H4N2.2C3H4N2.C3H3NS.C2H2N2O/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-5-4-3-1/h1-7H;1-6,9H;1-6H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H;1-2H
InChIKeyRBOQKXBOHYKHTB-UHFFFAOYSA-N
MW911.14 g/mol
LogP11.37
Rot. Bonds

About 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole

1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole (PubChem CID 160579420) has the molecular formula C49H46N14OS2 and a molecular weight of 911.14 g/mol. Its IUPAC name is 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole.

Molecular Properties

Compound Name1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole
PubChem CID160579420
Molecular FormulaC49H46N14OS2
Molecular Weight911.14 g/mol
Exact Mass910.34
IUPAC Name1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole
SMILESc1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccncc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1conn1.c1cscn1
InChIInChI=1S/C9H7N.C8H7N.C8H6S.C5H5N.2C4H4N2.2C3H4N2.C3H3NS.C2H2N2O/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-5-4-3-1/h1-7H;1-6,9H;1-6H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H;1-2H
InChIKeyRBOQKXBOHYKHTB-UHFFFAOYSA-N
XLogP11.37
TPSA202.30 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.14
LogP ≤ 511.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
CID 161092012
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;bis(pyridine);pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 159170221
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 158189340
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3,4-thiadiazole;1,3-thiazole;thiophene
CID 158074643
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
CID 159285764
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
CID 161273330
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 161427477
benzene;furan;1H-imidazole;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
CID 160805940
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;bis(pyridine);bis(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 158352591
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;bis(1H-imidazole);1H-indole;isoquinoline;methane;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 158213920
1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene
CID 159186770
furan;1H-imidazole;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157308323

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
The IUPAC name of 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole (CID 160579420) is 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole.
What is the SMILES notation for 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
The canonical SMILES for 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole is c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccncc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1conn1.c1cscn1.
What is the InChIKey of 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
The InChIKey is RBOQKXBOHYKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H7N.C8H6S.C5H5N.2C4H4N2.2C3H4N2.C3H3NS.C2H2N2O/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-5-4-3-1/h1-7H;1-6,9H;1-6H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H;1-2H.
What are the key properties of 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole has a molecular weight of 911.14 g/mol, XLogP of 11.37, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole is sourced from PubChem (CID 160579420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).