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

C127H167N9O10S2 — CID 160621867

IUPAC4a,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
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C=CC2C=CC=CC2O1.O=c1[nH]c2ccccc2o1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7N.C9H8O2.C9H10.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.13C2H6.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;13*1-2;/h1-7H;1-8H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;2*1-6H;2*1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;13*1-2H3;1H4
InChIKeyRGUPCANJFSDSEV-UHFFFAOYSA-N
MW2043.92 g/mol
LogP37.79
Rot. Bonds

About 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

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 (PubChem CID 160621867) has the molecular formula C127H167N9O10S2 and a molecular weight of 2043.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4a,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
PubChem CID160621867
Molecular FormulaC127H167N9O10S2
Molecular Weight2043.92 g/mol
Exact Mass2042.23
IUPAC Name4a,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
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C=CC2C=CC=CC2O1.O=c1[nH]c2ccccc2o1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7N.C9H8O2.C9H10.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.13C2H6.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;13*1-2;/h1-7H;1-8H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;2*1-6H;2*1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;13*1-2H3;1H4
InChIKeyRGUPCANJFSDSEV-UHFFFAOYSA-N
XLogP37.79
TPSA243.56 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002043.92
LogP ≤ 537.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

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-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;ethane;1H-indazole;quinoline
CID 160876829
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-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;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline
CID 158497886
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
3aH-benzotriazole;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;4H-1,4-benzoxazin-3-one;1,2-benzoxazole;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-1H-quinolin-2-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;isoquinoline;1,5-naphthyridine;1,8-naphthyridine;pyrazolo[1,5-a]pyridine;1H-pyrazolo[5,4-b]pyridine;pyrido[2,3-b]pyrazine;bis(1H-pyrrolo[2,3-b]pyridine);1H-pyrrolo[3,2-b]pyridine;quinoline;1H-quinolin-2-one;quinoxaline;1,2,3,4-tetrahydroquinoline;thieno[2,3-b]pyridine
CID 161316142
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
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
CID 159812743
1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one
CID 159638336
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;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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C=CC2C=CC=CC2O1.O=c1[nH]c2ccccc2o1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 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?
The InChIKey is RGUPCANJFSDSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H8O2.C9H10.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.13C2H6.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;13*1-2;/h1-7H;1-8H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;2*1-6H;2*1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;13*1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 2043.92 g/mol, XLogP of 37.79, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160621867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).