6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine

C26H26Br2N4O7S — CID 160701697

IUPAC6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine
SMILESNC1CCOC1.Nc1ccnnc1.O=C(O)C1COc2ccc(Br)cc2O1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H7BrO4.C9H5BrO2S.C4H5N3.C4H9NO/c10-5-1-2-6-7(3-5)14-8(4-13-6)9(11)12;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;5-4-1-2-6-7-3-4;5-4-1-2-6-3-4/h1-3,8H,4H2,(H,11,12);1-4H,(H,11,12);1-3H,(H2,5,6);4H,1-3,5H2
InChIKeyRQRVEFZNWLIQOG-UHFFFAOYSA-N
MW698.39 g/mol
LogP4.83
Rot. Bonds2

About 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine

6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine (PubChem CID 160701697) has the molecular formula C26H26Br2N4O7S and a molecular weight of 698.39 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine.

Molecular Properties

Compound Name6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine
PubChem CID160701697
Molecular FormulaC26H26Br2N4O7S
Molecular Weight698.39 g/mol
Exact Mass695.99
IUPAC Name6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine
SMILESNC1CCOC1.Nc1ccnnc1.O=C(O)C1COc2ccc(Br)cc2O1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H7BrO4.C9H5BrO2S.C4H5N3.C4H9NO/c10-5-1-2-6-7(3-5)14-8(4-13-6)9(11)12;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;5-4-1-2-6-7-3-4;5-4-1-2-6-3-4/h1-3,8H,4H2,(H,11,12);1-4H,(H,11,12);1-3H,(H2,5,6);4H,1-3,5H2
InChIKeyRQRVEFZNWLIQOG-UHFFFAOYSA-N
XLogP4.83
TPSA180.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.39
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
CID 160794810
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine
CID 161261885
aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine
CID 159359568
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride
CID 158962156
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)ethanone;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 159850102
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride
CID 160582232
2-amino-1-(6-bromo-1-benzothiophen-2-yl)ethanone
CID 82625549
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloro-5-fluoropyrimidin-4-yl)-1H-isoindol-5-amine;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 159099418
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methylpyrrolidin-3-amine;oxolan-3-amine
CID 160747307
thieno[2,3-f][1,3]benzodioxole-6-carboxylic acid
CID 10922084
5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid
CID 119223152

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine?
The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine (CID 160701697) is 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine.
What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine?
The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine is NC1CCOC1.Nc1ccnnc1.O=C(O)C1COc2ccc(Br)cc2O1.O=C(O)c1cc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine?
The InChIKey is RQRVEFZNWLIQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4.C9H5BrO2S.C4H5N3.C4H9NO/c10-5-1-2-6-7(3-5)14-8(4-13-6)9(11)12;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;5-4-1-2-6-7-3-4;5-4-1-2-6-3-4/h1-3,8H,4H2,(H,11,12);1-4H,(H,11,12);1-3H,(H2,5,6);4H,1-3,5H2.
What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine?
6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine has a molecular weight of 698.39 g/mol, XLogP of 4.83, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;oxolan-3-amine;pyridazin-4-amine is sourced from PubChem (CID 160701697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).