1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole

C119H192N6O2S3 — CID 160744488

IUPAC1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10.C9H8.C8H9N.C8H7N.C8H8O.C8H8S.C8H6S.C7H6N2.C7H5NO.C7H5NS.20C2H6/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,4-5H,3,6-7H2;1-6H,7H2;4-6H,1-3H2;1-5H,6H2;2*1-4H,5-6H2;1-6H;1-5H,(H,8,9);2*1-5H;20*1-2H3
InChIKeyRWAFXJXSHLKHFW-UHFFFAOYSA-N
MW1835.09 g/mol
LogP40.69
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole

1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole (PubChem CID 160744488) has the molecular formula C119H192N6O2S3 and a molecular weight of 1835.09 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole
PubChem CID160744488
Molecular FormulaC119H192N6O2S3
Molecular Weight1835.09 g/mol
Exact Mass1833.43
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10.C9H8.C8H9N.C8H7N.C8H8O.C8H8S.C8H6S.C7H6N2.C7H5NO.C7H5NS.20C2H6/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,4-5H,3,6-7H2;1-6H,7H2;4-6H,1-3H2;1-5H,6H2;2*1-4H,5-6H2;1-6H;1-5H,(H,8,9);2*1-5H;20*1-2H3
InChIKeyRWAFXJXSHLKHFW-UHFFFAOYSA-N
XLogP40.69
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001835.09
LogP ≤ 540.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole with MolForge

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Related Compounds

4a,8a-dihydrochromen-2-one;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;quinoline
CID 160621867
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
CID 159812743
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;methane;1,8-naphthyridine;phthalazine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
CID 167662069
acenaphthylene;benzene;1H-benzimidazole;9H-carbazole;1,2-dihydroacenaphthylene;1,2-dihydrobenzo[cd]indole;2,3-dihydro-1H-benzo[de]isoquinoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;dodecakis(2,2-dimethylpropane);ethane;9H-fluorene;1H-indene;1H-isoindole;tris(2-methylpropane);naphthalene;quinoline;tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene
CID 167568097
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline
CID 158886677
1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indole;3H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline
CID 167638728
1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole
CID 162007786
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole;1,4,5,6-tetrahydrocyclopenta[d]imidazole
CID 159460563
benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline
CID 167548834
2-azabicyclo[2.2.1]heptane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
CID 160857103
2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)
CID 159295259

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole (CID 160744488) is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole is C1=Cc2ccccc2C1.C1=NCc2ccccc21.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole?
The InChIKey is RWAFXJXSHLKHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C9H8.C8H9N.C8H7N.C8H8O.C8H8S.C8H6S.C7H6N2.C7H5NO.C7H5NS.20C2H6/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,4-5H,3,6-7H2;1-6H,7H2;4-6H,1-3H2;1-5H,6H2;2*1-4H,5-6H2;1-6H;1-5H,(H,8,9);2*1-5H;20*1-2H3.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole?
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole has a molecular weight of 1835.09 g/mol, XLogP of 40.69, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole is sourced from PubChem (CID 160744488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).