tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid

C116H140BBr2N13O14S8 — CID 158152980

About tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid

tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid (PubChem CID 158152980) has the molecular formula C116H140BBr2N13O14S8 and a molecular weight of 2367.63 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid
• PubChem CID: 158152980
• Molecular Formula: C116H140BBr2N13O14S8
• Molecular Weight: 2367.63 g/mol
• Exact Mass: 2363.69
• IUPAC Name: tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid
• SMILES: C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCCC2C.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(=O)OC(C)(C)C)C2C.OB(O)c1ccncc1
• InChI: InChI=1S/2C29H32N2O2S2.2C26H33BrN4O4S2.C5H6BNO2.CH4/c1-19-7-6-9-23-27(26(34-28(19)23)18-22(32)8-4-3-5-16-33-2)29-31-24-17-21(10-11-25(24)35-29)20-12-14-30-15-13-20;1-19-7-9-25-23(16-19)28(27(34-25)18-22(32)6-4-3-5-15-33-2)29-31-24-17-21(8-10-26(24)35-29)20-11-13-30-14-12-20;1-15-22-17(9-12-31(15)25(33)35-26(2,3)4)21(23-29-18-14-16(27)6-7-19(18)36-23)24(37-22)30-20(32)8-10-28-11-13-34-5;1-15-12-17-20(14-31(15)25(33)35-26(2,3)4)37-24(30-21(32)8-9-28-10-11-34-5)22(17)23-29-18-13-16(27)6-7-19(18)36-23;8-6(9)5-1-3-7-4-2-5;/h10-15,17,19H,3-9,16,18H2,1-2H3;8,10-14,17,19H,3-7,9,15-16,18H2,1-2H3;6-7,14-15,28H,8-13H2,1-5H3,(H,30,32);6-7,13,15,28H,8-12,14H2,1-5H3,(H,30,32);1-4,8-9H;1H4
• InChIKey: FVIPKDLLACBKEY-UHFFFAOYSA-N
• XLogP: 27.01
• TPSA: 343.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2367.63
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid?

The IUPAC name of tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid (CID 158152980) is tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid.

What is the SMILES notation for tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid?

The canonical SMILES for tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid is C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCCC2C.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(=O)OC(C)(C)C)C2C.OB(O)c1ccncc1.

What is the InChIKey of tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid?

The InChIKey is FVIPKDLLACBKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32N2O2S2.2C26H33BrN4O4S2.C5H6BNO2.CH4/c1-19-7-6-9-23-27(26(34-28(19)23)18-22(32)8-4-3-5-16-33-2)29-31-24-17-21(10-11-25(24)35-29)20-12-14-30-15-13-20;1-19-7-9-25-23(16-19)28(27(34-25)18-22(32)6-4-3-5-15-33-2)29-31-24-17-21(8-10-26(24)35-29)20-11-13-30-14-12-20;1-15-22-17(9-12-31(15)25(33)35-26(2,3)4)21(23-29-18-14-16(27)6-7-19(18)36-23)24(37-22)30-20(32)8-10-28-11-13-34-5;1-15-12-17-20(14-31(15)25(33)35-26(2,3)4)37-24(30-21(32)8-9-28-10-11-34-5)22(17)23-29-18-13-16(27)6-7-19(18)36-23;8-6(9)5-1-3-7-4-2-5;/h10-15,17,19H,3-9,16,18H2,1-2H3;8,10-14,17,19H,3-7,9,15-16,18H2,1-2H3;6-7,14-15,28H,8-13H2,1-5H3,(H,30,32);6-7,13,15,28H,8-12,14H2,1-5H3,(H,30,32);1-4,8-9H;1H4.

What are the key properties of tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid?

tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid has a molecular weight of 2367.63 g/mol, XLogP of 27.01, 37 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid is sourced from PubChem (CID 158152980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).