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

C27H31Br2N5O4S — CID 159850102

IUPAC6-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
SMILESC/C=C\C(N)=C/N.CC(=O)c1cc2ncc(Br)cc2[nH]1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H7BrN2O.C9H5BrO2S.C5H10N2.C4H9NO/c1-5(13)7-3-8-9(12-7)2-6(10)4-11-8;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-2-3-5(7)4-6;5-4-1-2-6-3-4/h2-4,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2/b;;3-2-,5-4+;
InChIKeyNPUZLSRYXLLTAC-MMUBDTIGSA-N
MW681.45 g/mol
LogP5.95
Rot. Bonds3

About 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

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 (PubChem CID 159850102) has the molecular formula C27H31Br2N5O4S and a molecular weight of 681.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159850102
Molecular FormulaC27H31Br2N5O4S
Molecular Weight681.45 g/mol
Exact Mass679.05
IUPAC Name6-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
SMILESC/C=C\C(N)=C/N.CC(=O)c1cc2ncc(Br)cc2[nH]1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H7BrN2O.C9H5BrO2S.C5H10N2.C4H9NO/c1-5(13)7-3-8-9(12-7)2-6(10)4-11-8;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-2-3-5(7)4-6;5-4-1-2-6-3-4/h2-4,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2/b;;3-2-,5-4+;
InChIKeyNPUZLSRYXLLTAC-MMUBDTIGSA-N
XLogP5.95
TPSA170.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.45
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C(N)=C/N.CC(=O)c1cc2ncc(Br)cc2[nH]1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.
What is the InChIKey of 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?
The InChIKey is NPUZLSRYXLLTAC-MMUBDTIGSA-N. The full InChI is InChI=1S/C9H7BrN2O.C9H5BrO2S.C5H10N2.C4H9NO/c1-5(13)7-3-8-9(12-7)2-6(10)4-11-8;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-2-3-5(7)4-6;5-4-1-2-6-3-4/h2-4,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2/b;;3-2-,5-4+;.
What are the key properties of 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?
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 has a molecular weight of 681.45 g/mol, XLogP of 5.95, 3 rotatable bonds, 5 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-pyrrolo[3,2-b]pyridin-2-yl)ethanone;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine is sourced from PubChem (CID 159850102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).