1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane

C54H45BrN2O8S5 — CID 158009452

About 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane

1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane (PubChem CID 158009452) has the molecular formula C54H45BrN2O8S5 and a molecular weight of 1090.20 g/mol. Its IUPAC name is 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane
• PubChem CID: 158009452
• Molecular Formula: C54H45BrN2O8S5
• Molecular Weight: 1090.20 g/mol
• Exact Mass: 1088.10
• IUPAC Name: 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane
• SMILES: C.CC(=O)OCC(=O)c1cccc2sccc12.CC(=O)c1cccc2sccc12.Nc1nc(-c2cccc3sccc23)co1.O=C(CBr)c1cccc2sccc12.O=C(CO)c1cccc2sccc12
• InChI: InChI=1S/C12H10O3S.C11H8N2OS.C10H7BrOS.C10H8O2S.C10H8OS.CH4/c1-8(13)15-7-11(14)9-3-2-4-12-10(9)5-6-16-12;12-11-13-9(6-14-11)7-2-1-3-10-8(7)4-5-15-10;2*11-6-9(12)7-2-1-3-10-8(7)4-5-13-10;1-7(11)8-3-2-4-10-9(8)5-6-12-10;/h2-6H,7H2,1H3;1-6H,(H2,12,13);1-5H,6H2;1-5,11H,6H2;2-6H,1H3;1H4
• InChIKey: FERXMUQLLLWWEC-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 166.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.20
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane?

The IUPAC name of 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane (CID 158009452) is 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane.

What is the SMILES notation for 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane?

The canonical SMILES for 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane is C.CC(=O)OCC(=O)c1cccc2sccc12.CC(=O)c1cccc2sccc12.Nc1nc(-c2cccc3sccc23)co1.O=C(CBr)c1cccc2sccc12.O=C(CO)c1cccc2sccc12.

What is the InChIKey of 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane?

The InChIKey is FERXMUQLLLWWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S.C11H8N2OS.C10H7BrOS.C10H8O2S.C10H8OS.CH4/c1-8(13)15-7-11(14)9-3-2-4-12-10(9)5-6-16-12;12-11-13-9(6-14-11)7-2-1-3-10-8(7)4-5-15-10;2*11-6-9(12)7-2-1-3-10-8(7)4-5-13-10;1-7(11)8-3-2-4-10-9(8)5-6-12-10;/h2-6H,7H2,1H3;1-6H,(H2,12,13);1-5H,6H2;1-5,11H,6H2;2-6H,1H3;1H4.

What are the key properties of 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane?

1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane has a molecular weight of 1090.20 g/mol, XLogP of 15.08, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-4-yl)-2-bromoethanone;1-(1-benzothiophen-4-yl)ethanone;1-(1-benzothiophen-4-yl)-2-hydroxyethanone;4-(1-benzothiophen-4-yl)-1,3-oxazol-2-amine;[2-(1-benzothiophen-4-yl)-2-oxoethyl] acetate;methane is sourced from PubChem (CID 158009452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).