tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine

C105H131N11O15S8 — CID 159260149

About tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine

tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine (PubChem CID 159260149) has the molecular formula C105H131N11O15S8 and a molecular weight of 2043.80 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine.

Molecular Properties

• Compound Name: tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
• PubChem CID: 159260149
• Molecular Formula: C105H131N11O15S8
• Molecular Weight: 2043.80 g/mol
• Exact Mass: 2041.76
• IUPAC Name: tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCN
• InChI: InChI=1S/2C28H36N2O4S2.2C23H25N3O3S2.C3H9NO/c1-18-25-20(14-15-30(18)27(32)34-28(2,3)4)24(26-29-21-12-8-9-13-22(21)36-26)23(35-25)17-19(31)11-7-6-10-16-33-5;1-18-15-20-24(17-30(18)27(32)34-28(2,3)4)35-23(16-19(31)11-7-6-10-14-33-5)25(20)26-29-21-12-8-9-13-22(21)36-26;1-6-18(27)25-21-19(20-24-15-9-7-8-10-16(15)30-20)14-11-13(2)26(12-17(14)31-21)22(28)29-23(3,4)5;1-6-17(27)25-21-18(20-24-15-9-7-8-10-16(15)30-20)14-11-12-26(13(2)19(14)31-21)22(28)29-23(3,4)5;1-5-3-2-4/h2*8-9,12-13,18H,6-7,10-11,14-17H2,1-5H3;2*6-10,13H,1,11-12H2,2-5H3,(H,25,27);2-4H2,1H3
• InChIKey: KWKBKNDTRGYXMF-UHFFFAOYSA-N
• XLogP: 25.65
• TPSA: 315.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.80
LogP ≤ 5	25.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?

The IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine (CID 159260149) is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine.

What is the SMILES notation for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?

The canonical SMILES for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine is C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCN.

What is the InChIKey of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?

The InChIKey is KWKBKNDTRGYXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H36N2O4S2.2C23H25N3O3S2.C3H9NO/c1-18-25-20(14-15-30(18)27(32)34-28(2,3)4)24(26-29-21-12-8-9-13-22(21)36-26)23(35-25)17-19(31)11-7-6-10-16-33-5;1-18-15-20-24(17-30(18)27(32)34-28(2,3)4)35-23(16-19(31)11-7-6-10-14-33-5)25(20)26-29-21-12-8-9-13-22(21)36-26;1-6-18(27)25-21-19(20-24-15-9-7-8-10-16(15)30-20)14-11-13(2)26(12-17(14)31-21)22(28)29-23(3,4)5;1-6-17(27)25-21-18(20-24-15-9-7-8-10-16(15)30-20)14-11-12-26(13(2)19(14)31-21)22(28)29-23(3,4)5;1-5-3-2-4/h2*8-9,12-13,18H,6-7,10-11,14-17H2,1-5H3;2*6-10,13H,1,11-12H2,2-5H3,(H,25,27);2-4H2,1H3.

What are the key properties of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?

tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine has a molecular weight of 2043.80 g/mol, XLogP of 25.65, 26 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(7-methoxy-2-oxoheptyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-7-methyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine is sourced from PubChem (CID 159260149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).