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

C63H58N4O10S2 — CID 161326170

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;1H-indazole;1H-indole
SMILESO=C1COc2ccccc2N1.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.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;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,5H2
InChIKeyVKUJAONNNHAOBI-UHFFFAOYSA-N
MW1095.31 g/mol
LogP13.58
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;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;1H-indazole;1H-indole (PubChem CID 161326170) has the molecular formula C63H58N4O10S2 and a molecular weight of 1095.31 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;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;1H-indazole;1H-indole
PubChem CID161326170
Molecular FormulaC63H58N4O10S2
Molecular Weight1095.31 g/mol
Exact Mass1094.36
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;1H-indazole;1H-indole
SMILESO=C1COc2ccccc2N1.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.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;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,5H2
InChIKeyVKUJAONNNHAOBI-UHFFFAOYSA-N
XLogP13.58
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.31
LogP ≤ 513.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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;1H-indazole;1H-indole with MolForge

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Related Compounds

1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
CID 157435392
1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1H-indazole;naphthalene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157571720
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
1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;1H-indazole;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 161529178

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;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;1H-indazole;1H-indole (CID 161326170) 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;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;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;1H-indazole;1H-indole is O=C1COc2ccccc2N1.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;1H-indazole;1H-indole?
The InChIKey is VKUJAONNNHAOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H7NO2.C8H7N.C8H8O2S.C8H8O2.C8H6S.C7H6N2.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;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,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;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;1H-indazole;1H-indole has a molecular weight of 1095.31 g/mol, XLogP of 13.58, 0 rotatable bonds, 3 hydrogen bond donors, and 12 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;1H-indazole;1H-indole is sourced from PubChem (CID 161326170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).