4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole

C70H63N5O13S3 — CID 159191575

IUPAC4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole
SMILESO=C1COc2ccccc2N1.O=C1NS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCO2.c1ccc2sccc2c1
InChIInChI=1S/C9H10O2.C8H7NO2.C8H7N.C8H8O2S.C8H8O2.C8H6S.C7H6N2.C7H5NO3S.C7H6O2/c1-2-5-9-8(4-1)10-6-3-7-11-9;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-2-4-7-6(3-1)8-5-9-7/h1-2,4-5H,3,6-7H2;1-4H,5H2,(H,9,10);1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-4H,5H2
InChIKeyKODQIWXSKYGHCQ-UHFFFAOYSA-N
MW1278.50 g/mol
LogP13.70
Rot. Bonds

About 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole

4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole (PubChem CID 159191575) has the molecular formula C70H63N5O13S3 and a molecular weight of 1278.50 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole.

Molecular Properties

Compound Name4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole
PubChem CID159191575
Molecular FormulaC70H63N5O13S3
Molecular Weight1278.50 g/mol
Exact Mass1277.36
IUPAC Name4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole
SMILESO=C1COc2ccccc2N1.O=C1NS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCO2.c1ccc2sccc2c1
InChIInChI=1S/C9H10O2.C8H7NO2.C8H7N.C8H8O2S.C8H8O2.C8H6S.C7H6N2.C7H5NO3S.C7H6O2/c1-2-5-9-8(4-1)10-6-3-7-11-9;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-2-4-7-6(3-1)8-5-9-7/h1-2,4-5H,3,6-7H2;1-4H,5H2,(H,9,10);1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-4H,5H2
InChIKeyKODQIWXSKYGHCQ-UHFFFAOYSA-N
XLogP13.70
TPSA235.56 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.50
LogP ≤ 513.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole with MolForge

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Related Compounds

1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
CID 157099183
1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)
CID 157448106
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1H-indazole;1H-indole
CID 161326170

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole?
The IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole (CID 159191575) is 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole.
What is the SMILES notation for 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole?
The canonical SMILES for 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole is O=C1COc2ccccc2N1.O=C1NS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCO2.c1ccc2sccc2c1.
What is the InChIKey of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole?
The InChIKey is KODQIWXSKYGHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H7NO2.C8H7N.C8H8O2S.C8H8O2.C8H6S.C7H6N2.C7H5NO3S.C7H6O2/c1-2-5-9-8(4-1)10-6-3-7-11-9;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-2-4-7-6(3-1)8-5-9-7/h1-2,4-5H,3,6-7H2;1-4H,5H2,(H,9,10);1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-4H,5H2.
What are the key properties of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole?
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole has a molecular weight of 1278.50 g/mol, XLogP of 13.70, 0 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzothiophene;4H-1,4-benzoxazin-3-one;3,4-dihydro-2H-1,5-benzodioxepine;1,3-dihydro-2-benzothiophene 2,2-dioxide;1,1-dioxo-1,2-benzothiazol-3-one;1H-indazole;1H-indole is sourced from PubChem (CID 159191575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).