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

C84H110N12O3S — CID 167638728

IUPAC1,3-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
SMILESC1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1
InChIInChI=1S/C9H7N.C8H9N.2C8H7N.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.9C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;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;9*1-2/h1-7H;2,4,6H,1,3,5H2;1-4,6H,5H2;1-6,9H;1,3,5H,2,4H2;2*1-5H;1-3H,4H2;1-4H;9*1-2H3
InChIKeyOVXXASOSRNLNMV-UHFFFAOYSA-N
MW1367.95 g/mol
LogP25.20
Rot. Bonds

About 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

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 (PubChem CID 167638728) has the molecular formula C84H110N12O3S and a molecular weight of 1367.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID167638728
Molecular FormulaC84H110N12O3S
Molecular Weight1367.95 g/mol
Exact Mass1366.85
IUPAC Name1,3-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
SMILESC1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1
InChIInChI=1S/C9H7N.C8H9N.2C8H7N.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.9C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;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;9*1-2/h1-7H;2,4,6H,1,3,5H2;1-4,6H,5H2;1-6,9H;1,3,5H,2,4H2;2*1-5H;1-3H,4H2;1-4H;9*1-2H3
InChIKeyOVXXASOSRNLNMV-UHFFFAOYSA-N
XLogP25.20
TPSA191.50 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.95
LogP ≤ 525.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;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 159104145
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
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
ethane;methane;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,2-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1H-indazole;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole;5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylpyridine;6-propan-2-ylquinazoline;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;6-propan-2-yl-2,3,4,9-tetrahydro-1H-fluorene
CID 165036059
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1.
What is the InChIKey of 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?
The InChIKey is OVXXASOSRNLNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H9N.2C8H7N.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.9C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;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;9*1-2/h1-7H;2,4,6H,1,3,5H2;1-4,6H,5H2;1-6,9H;1,3,5H,2,4H2;2*1-5H;1-3H,4H2;1-4H;9*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1367.95 g/mol, XLogP of 25.20, 0 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167638728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).