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

C54H57Br2Cl2FN12O4S — CID 159099418

About 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

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 (PubChem CID 159099418) has the molecular formula C54H57Br2Cl2FN12O4S and a molecular weight of 1219.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159099418
• Molecular Formula: C54H57Br2Cl2FN12O4S
• Molecular Weight: 1219.91 g/mol
• Exact Mass: 1216.21
• IUPAC Name: 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
• SMILES: C.C.C/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.Fc1cnc(Cl)nc1Nc1ccc2c(c1)C=NC2.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C12H8ClFN4.C12H9ClN4.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO.2CH4/c13-12-16-6-10(14)11(18-12)17-9-2-1-7-4-15-5-8(7)3-9;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;1-6(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;1-2-3-5(7)4-6;5-4-1-2-6-3-4;;/h1-3,5-6H,4H2,(H,16,17,18);1-5,7H,6H2,(H,15,16,17);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2;2*1H4/b;;;;3-2-,5-4+
• InChIKey: KDBYFAMJQFDXGR-KZYNXGEXSA-N
• XLogP: 13.57
• TPSA: 257.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.91
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.Fc1cnc(Cl)nc1Nc1ccc2c(c1)C=NC2.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;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?

The InChIKey is KDBYFAMJQFDXGR-KZYNXGEXSA-N. The full InChI is InChI=1S/C12H8ClFN4.C12H9ClN4.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO.2CH4/c13-12-16-6-10(14)11(18-12)17-9-2-1-7-4-15-5-8(7)3-9;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;1-6(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;1-2-3-5(7)4-6;5-4-1-2-6-3-4;;/h1-3,5-6H,4H2,(H,16,17,18);1-5,7H,6H2,(H,15,16,17);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2;2*1H4/b;;;;3-2-,5-4+;;;.

What are the key properties of 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?

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 has a molecular weight of 1219.91 g/mol, XLogP of 13.57, 7 rotatable bonds, 7 hydrogen bond donors, and 15 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;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 is sourced from PubChem (CID 159099418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).