tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

C54H66BBrN6O12S2 — CID 157460260

About tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 157460260) has the molecular formula C54H66BBrN6O12S2 and a molecular weight of 1146.00 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

• Compound Name: tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
• PubChem CID: 157460260
• Molecular Formula: C54H66BBrN6O12S2
• Molecular Weight: 1146.00 g/mol
• Exact Mass: 1144.35
• IUPAC Name: tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(=O)c3scc(-c4ccc5c(c4)NCCO5)c3o2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(=O)c3scc(Br)c3o2)CC1.CC1(C)OB(c2ccc3c(c2)NCCO3)OC1(C)C
• InChI: InChI=1S/C24H27N3O5S.C16H19BrN2O4S.C14H20BNO3/c1-24(2,3)32-23(29)27-9-7-26(8-10-27)20-13-18(28)22-21(31-20)16(14-33-22)15-4-5-19-17(12-15)25-6-11-30-19;1-16(2,3)23-15(21)19-6-4-18(5-7-19)12-8-11(20)14-13(22-12)10(17)9-24-14;1-13(2)14(3,4)19-15(18-13)10-5-6-12-11(9-10)16-7-8-17-12/h4-5,12-14,25H,6-11H2,1-3H3;8-9H,4-7H2,1-3H3;5-6,9,16H,7-8H2,1-4H3
• InChIKey: BTVKTGAUZMKDQX-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 186.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.00
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?

The IUPAC name of tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 157460260) is tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.

What is the SMILES notation for tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?

The canonical SMILES for tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)OC(=O)N1CCN(c2cc(=O)c3scc(-c4ccc5c(c4)NCCO5)c3o2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(=O)c3scc(Br)c3o2)CC1.CC1(C)OB(c2ccc3c(c2)NCCO3)OC1(C)C.

What is the InChIKey of tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?

The InChIKey is BTVKTGAUZMKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S.C16H19BrN2O4S.C14H20BNO3/c1-24(2,3)32-23(29)27-9-7-26(8-10-27)20-13-18(28)22-21(31-20)16(14-33-22)15-4-5-19-17(12-15)25-6-11-30-19;1-16(2,3)23-15(21)19-6-4-18(5-7-19)12-8-11(20)14-13(22-12)10(17)9-24-14;1-13(2)14(3,4)19-15(18-13)10-5-6-12-11(9-10)16-7-8-17-12/h4-5,12-14,25H,6-11H2,1-3H3;8-9H,4-7H2,1-3H3;5-6,9,16H,7-8H2,1-4H3.

What are the key properties of tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?

tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 1146.00 g/mol, XLogP of 9.85, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 157460260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).