1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline

C106H162N12OS2 — CID 158662202

IUPAC1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sncc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.2C8H6N2.C8H6S.2C7H6N2.C7H5NO.C7H5NS.18C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;3*1-2-4-7-6(3-1)5-8-9-7;18*1-2/h2*1-7H;2*1-6H;1-6H;2*1-5H,(H,8,9);2*1-5H;18*1-2H3
InChIKeyICWYGQGQDIDGFI-UHFFFAOYSA-N
MW1684.68 g/mol
LogP36.35
Rot. Bonds

About 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline

1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline (PubChem CID 158662202) has the molecular formula C106H162N12OS2 and a molecular weight of 1684.68 g/mol. Its IUPAC name is 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline.

Molecular Properties

Compound Name1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
PubChem CID158662202
Molecular FormulaC106H162N12OS2
Molecular Weight1684.68 g/mol
Exact Mass1683.24
IUPAC Name1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sncc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.2C8H6N2.C8H6S.2C7H6N2.C7H5NO.C7H5NS.18C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;3*1-2-4-7-6(3-1)5-8-9-7;18*1-2/h2*1-7H;2*1-6H;1-6H;2*1-5H,(H,8,9);2*1-5H;18*1-2H3
InChIKeyICWYGQGQDIDGFI-UHFFFAOYSA-N
XLogP36.35
TPSA173.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.68
LogP ≤ 536.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

CID 167564541
CID 167564541
3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole
CID 141042257
bis(1H-benzimidazole);1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
CID 157054861
5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydro-1H-isoindol-1-amine;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazol-3-amine;6-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[5,4-b]pyridine;6-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;6-methyl-1H-pyrrolo[3,2-c]pyridine
CID 157061307
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;furan;1H-imidazo[4,5-b]pyridine;1H-imidazole;1H-indazole;1H-indole;isoquinoline;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole)
CID 157087052
benzene;1-benzofuran;1-benzothiophene;cyclopenta-1,3-diene;1,2-dihydrocinnoline;furan;imidazo[1,2-a]pyridine;1H-imidazole;1H-indene;indolizine;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;3H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 157091306
6-methyl-1,2-benzothiazol-3-amine;5-methyl-2H-benzotriazole;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;6-methyl-3H-imidazo[4,5-c]pyridine;6-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[5,4-b]pyridine;6-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;6-methyl-1H-pyrazolo[4,5-c]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;5-methyl-1H-pyrrolo[2,3-c]pyridine;6-methyl-1H-pyrrolo[3,2-c]pyridine
CID 157106826
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157117987
3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;decakis(2,2-dimethylpropane);ethane;imidazo[1,5-a]pyridine;tris(1H-indene);3H-indole;indolizine;1H-isoindole;2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine)
CID 157130056
benzene;1-benzothiophene;1,2-benzoxazole;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;morpholine;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;oxolane;piperazine;piperidine;1H-pyrazole;pyridine;pyrrolidine;1,2-thiazole;1,3-thiazole;thiophene
CID 157153397
4-propan-2-yl-1H-benzimidazole;4-propan-2-yl-2H-benzotriazole;7-propan-2-yl-1,2-benzoxazol-3-amine;4-propan-2-yl-1,3-dihydrobenzimidazol-2-one;4-propan-2-yl-1,3-dihydroindol-2-one;7-propan-2-yl-1,3-dihydroindol-2-one;1-(4-propan-2-yl-2,3-dihydroindol-1-yl)ethanone;7-propan-2-yl-3H-imidazo[4,5-c]pyridine;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;4-propan-2-yl-1H-pyrazolo[5,4-c]pyridine;4-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidine;4-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
CID 157181237
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;imidazo[1,2-a]pyridine;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;bis(1H-indazole);1H-indole;indolizine;2H-isoindole;7H-purine;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 157189729

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline?
The IUPAC name of 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline (CID 158662202) is 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline.
What is the SMILES notation for 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline?
The canonical SMILES for 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sncc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline?
The InChIKey is ICWYGQGQDIDGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.2C8H6N2.C8H6S.2C7H6N2.C7H5NO.C7H5NS.18C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;3*1-2-4-7-6(3-1)5-8-9-7;18*1-2/h2*1-7H;2*1-6H;1-6H;2*1-5H,(H,8,9);2*1-5H;18*1-2H3.
What are the key properties of 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline?
1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline has a molecular weight of 1684.68 g/mol, XLogP of 36.35, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline is sourced from PubChem (CID 158662202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).