1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline

C96H124N12O5S — CID 165071013

IUPAC1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline
SMILESC1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c3c(c1)ncn3CCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCO2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1
InChIInChI=1S/C9H8N2O.C9H7N.C9H8.C8H9N.C8H6O.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.10C2H6/c1-2-7-9-8(3-1)12-5-4-11(9)6-10-7;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-9-6-5(1)3-7-4-8-6;10*1-2/h1-3,6H,4-5H2;1-7H;1-6H,7H2;2,4,6H,1,3,5H2;1-6H;1-2,4H,3,5H2;2*1-5H;1-3H,4H2;1-4H;10*1-2H3
InChIKeySTHTZNPTWBLAJP-UHFFFAOYSA-N
MW1558.19 g/mol
LogP28.23
Rot. Bonds

About 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline

1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline (PubChem CID 165071013) has the molecular formula C96H124N12O5S and a molecular weight of 1558.19 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline
PubChem CID165071013
Molecular FormulaC96H124N12O5S
Molecular Weight1558.19 g/mol
Exact Mass1556.95
IUPAC Name1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline
SMILESC1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c3c(c1)ncn3CCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCO2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1
InChIInChI=1S/C9H8N2O.C9H7N.C9H8.C8H9N.C8H6O.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.10C2H6/c1-2-7-9-8(3-1)12-5-4-11(9)6-10-7;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-9-6-5(1)3-7-4-8-6;10*1-2/h1-3,6H,4-5H2;1-7H;1-6H,7H2;2,4,6H,1,3,5H2;1-6H;1-2,4H,3,5H2;2*1-5H;1-3H,4H2;1-4H;10*1-2H3
InChIKeySTHTZNPTWBLAJP-UHFFFAOYSA-N
XLogP28.23
TPSA203.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.19
LogP ≤ 528.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline with MolForge

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Related Compounds

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
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
CID 159112164
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
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
3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene
CID 161427969
1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline
CID 158584401
1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline
CID 159271279
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;7H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrano[3,2-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine;furan;furo[2,3-b]pyridine;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 165033773
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrano[3,2-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 167638344
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine
CID 167542956
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
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)
CID 157052254

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline (CID 165071013) is 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline is C1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c3c(c1)ncn3CCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCO2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline?
The InChIKey is STHTZNPTWBLAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C9H7N.C9H8.C8H9N.C8H6O.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.10C2H6/c1-2-7-9-8(3-1)12-5-4-11(9)6-10-7;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-9-6-5(1)3-7-4-8-6;10*1-2/h1-3,6H,4-5H2;1-7H;1-6H,7H2;2,4,6H,1,3,5H2;1-6H;1-2,4H,3,5H2;2*1-5H;1-3H,4H2;1-4H;10*1-2H3.
What are the key properties of 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline?
1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline has a molecular weight of 1558.19 g/mol, XLogP of 28.23, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline is sourced from PubChem (CID 165071013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).