3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene

C174H253N5O8S — CID 157226014

IUPAC3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C10H12.C9H7N.C9H6O2.C9H8O.C9H10.C9H8.2C8H7N.C8H6O2.2C8H8O.C7H5NO.C7H5NS.13C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;10-9-5-7-3-1-2-4-8(7)6-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;13*1-5(2,3)4/h1-2,5-6H,3-4,7-8H2;1-7H;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;2*1-5H;13*1-4H3
InChIKeyATNUXKTWRLDGOY-UHFFFAOYSA-N
MW2575.03 g/mol
LogP51.14
Rot. Bonds

About 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene

3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene (PubChem CID 157226014) has the molecular formula C174H253N5O8S and a molecular weight of 2575.03 g/mol. Its IUPAC name is 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene
PubChem CID157226014
Molecular FormulaC174H253N5O8S
Molecular Weight2575.03 g/mol
Exact Mass2572.93
IUPAC Name3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C10H12.C9H7N.C9H6O2.C9H8O.C9H10.C9H8.2C8H7N.C8H6O2.2C8H8O.C7H5NO.C7H5NS.13C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;10-9-5-7-3-1-2-4-8(7)6-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;13*1-5(2,3)4/h1-2,5-6H,3-4,7-8H2;1-7H;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;2*1-5H;13*1-4H3
InChIKeyATNUXKTWRLDGOY-UHFFFAOYSA-N
XLogP51.14
TPSA168.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002575.03
LogP ≤ 551.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

1,3-Benzothiazole;1,3-benzoxazole;quinoline
CID 144345034
tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine
CID 157079663
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine
CID 157150522
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 157270203
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;bis(2,3-dihydroinden-1-one);(2,2-dimethylpropane);1H-indene;bis(3H-indole);2-methyl-1H-indene;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 157292748
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene
CID 157330479
2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
CID 157368210
1-Benzofuran;1-benzothiophene;1,3-benzoxazole;decakis(2,2-dimethylbutane);furan;naphthalene;1,3-oxazole;quinoline;quinoxaline;1,3-thiazole;thiophene
CID 157490847
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;bis(2,3-dihydro-1,4-benzodioxine);2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 157508236
2-[4-[3-(9,9-Dimethylfluoren-2-yl)-1,2-diphenylnaphtho[1,2-g]indol-6-yl]phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-2-yl-1,2-diphenylnaphtho[1,2-g]indol-6-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-6-(6-quinolin-3-yl-3-pyridinyl)naphtho[1,2-g]indole
CID 157614081
1,3-benzodioxole;1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;bicyclo[4.2.0]octa-1,3,5-triene;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline
CID 157701138
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenyl-1,3-benzoxazole
CID 157757753

Frequently Asked Questions

What is the IUPAC name of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene (CID 157226014) is 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene is C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene?
The InChIKey is ATNUXKTWRLDGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H7N.C9H6O2.C9H8O.C9H10.C9H8.2C8H7N.C8H6O2.2C8H8O.C7H5NO.C7H5NS.13C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;10-9-5-7-3-1-2-4-8(7)6-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;13*1-5(2,3)4/h1-2,5-6H,3-4,7-8H2;1-7H;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;2*1-5H;13*1-4H3.
What are the key properties of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene?
3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene has a molecular weight of 2575.03 g/mol, XLogP of 51.14, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;tridecakis(2,2-dimethylpropane);1H-indene;3H-indole;1H-isoindole;quinoline;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 157226014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).