aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine

C28H27Br2N3O5S — CID 160794810

IUPACaniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
SMILESNC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H6BrNO2.C9H5BrO2S.C6H7N.C4H9NO/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h1-4,11H,(H,12,13);1-4H,(H,11,12);1-5H,7H2;4H,1-3,5H2
InChIKeySCHMASMVAOZBGZ-UHFFFAOYSA-N
MW677.42 g/mol
LogP6.99
Rot. Bonds2

About aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine

aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine (PubChem CID 160794810) has the molecular formula C28H27Br2N3O5S and a molecular weight of 677.42 g/mol. Its IUPAC name is aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine.

Molecular Properties

Compound Nameaniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
PubChem CID160794810
Molecular FormulaC28H27Br2N3O5S
Molecular Weight677.42 g/mol
Exact Mass675.00
IUPAC Nameaniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
SMILESNC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H6BrNO2.C9H5BrO2S.C6H7N.C4H9NO/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h1-4,11H,(H,12,13);1-4H,(H,11,12);1-5H,7H2;4H,1-3,5H2
InChIKeySCHMASMVAOZBGZ-UHFFFAOYSA-N
XLogP6.99
TPSA151.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.42
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?
The IUPAC name of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine (CID 160794810) is aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine.
What is the SMILES notation for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?
The canonical SMILES for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine is NC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2s1.
What is the InChIKey of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?
The InChIKey is SCHMASMVAOZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2.C9H5BrO2S.C6H7N.C4H9NO/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h1-4,11H,(H,12,13);1-4H,(H,11,12);1-5H,7H2;4H,1-3,5H2.
What are the key properties of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?
aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine has a molecular weight of 677.42 g/mol, XLogP of 6.99, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine is sourced from PubChem (CID 160794810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).