6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine

C27H29Br2N5O4S — CID 161261885

IUPAC6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine
SMILESCC(=O)c1cc2ccc(Br)cc2[nH]1.Cn1cc(N)cn1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrNO.C9H5BrO2S.C4H7N3.C4H9NO/c1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-7-3-4(5)2-6-7;5-4-1-2-6-3-4/h2-5,12H,1H3;1-4H,(H,11,12);2-3H,5H2,1H3;4H,1-3,5H2
InChIKeyVCQVFKUFZOFFGY-UHFFFAOYSA-N
MW679.44 g/mol
LogP6.23
Rot. Bonds2

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine (PubChem CID 161261885) has the molecular formula C27H29Br2N5O4S and a molecular weight of 679.44 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine.

Molecular Properties

Compound Name6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine
PubChem CID161261885
Molecular FormulaC27H29Br2N5O4S
Molecular Weight679.44 g/mol
Exact Mass677.03
IUPAC Name6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine
SMILESCC(=O)c1cc2ccc(Br)cc2[nH]1.Cn1cc(N)cn1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrNO.C9H5BrO2S.C4H7N3.C4H9NO/c1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-7-3-4(5)2-6-7;5-4-1-2-6-3-4/h2-5,12H,1H3;1-4H,(H,11,12);2-3H,5H2,1H3;4H,1-3,5H2
InChIKeyVCQVFKUFZOFFGY-UHFFFAOYSA-N
XLogP6.23
TPSA149.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.44
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine?
The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine (CID 161261885) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine.
What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine?
The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine is CC(=O)c1cc2ccc(Br)cc2[nH]1.Cn1cc(N)cn1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine?
The InChIKey is VCQVFKUFZOFFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO.C9H5BrO2S.C4H7N3.C4H9NO/c1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-7-3-4(5)2-6-7;5-4-1-2-6-3-4/h2-5,12H,1H3;1-4H,(H,11,12);2-3H,5H2,1H3;4H,1-3,5H2.
What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine?
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine has a molecular weight of 679.44 g/mol, XLogP of 6.23, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine is sourced from PubChem (CID 161261885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).