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

C101H119F6N9O11S8 — CID 158050040

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

tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one (PubChem CID 158050040) has the molecular formula C101H119F6N9O11S8 and a molecular weight of 2005.64 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one.

Molecular Properties

• Compound Name: tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one
• PubChem CID: 158050040
• Molecular Formula: C101H119F6N9O11S8
• Molecular Weight: 2005.64 g/mol
• Exact Mass: 2003.67
• IUPAC Name: tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCCC2C.COCCN
• InChI: InChI=1S/2C25H28F3NO2S2.2C24H27N3O3S2.C3H9NO/c1-15-7-6-9-18-22(21(32-23(15)18)14-17(30)8-4-3-5-12-31-2)24-29-19-13-16(25(26,27)28)10-11-20(19)33-24;1-15-7-9-20-18(12-15)23(22(32-20)14-17(30)6-4-3-5-11-31-2)24-29-19-13-16(25(26,27)28)8-10-21(19)33-24;1-7-19(28)26-22-20(21-25-16-10-13(2)8-9-17(16)31-21)15-11-14(3)27(12-18(15)32-22)23(29)30-24(4,5)6;1-7-18(28)26-22-19(21-25-16-12-13(2)8-9-17(16)31-21)15-10-11-27(14(3)20(15)32-22)23(29)30-24(4,5)6;1-5-3-2-4/h10-11,13,15H,3-9,12,14H2,1-2H3;8,10,13,15H,3-7,9,11-12,14H2,1-2H3;7-10,14H,1,11-12H2,2-6H3,(H,26,28);7-9,12,14H,1,10-11H2,2-6H3,(H,26,28);2-4H2,1H3
• InChIKey: FJJDWGSOIGBMQF-UHFFFAOYSA-N
• XLogP: 27.33
• TPSA: 256.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.64
LogP ≤ 5	27.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one?

The IUPAC name of tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one (CID 158050040) is tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one.

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

The canonical SMILES for tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one is C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCCC2C.COCCN.

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

The InChIKey is FJJDWGSOIGBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28F3NO2S2.2C24H27N3O3S2.C3H9NO/c1-15-7-6-9-18-22(21(32-23(15)18)14-17(30)8-4-3-5-12-31-2)24-29-19-13-16(25(26,27)28)10-11-20(19)33-24;1-15-7-9-20-18(12-15)23(22(32-20)14-17(30)6-4-3-5-11-31-2)24-29-19-13-16(25(26,27)28)8-10-21(19)33-24;1-7-19(28)26-22-20(21-25-16-10-13(2)8-9-17(16)31-21)15-11-14(3)27(12-18(15)32-22)23(29)30-24(4,5)6;1-7-18(28)26-22-19(21-25-16-12-13(2)8-9-17(16)31-21)15-10-11-27(14(3)20(15)32-22)23(29)30-24(4,5)6;1-5-3-2-4/h10-11,13,15H,3-9,12,14H2,1-2H3;8,10,13,15H,3-7,9,11-12,14H2,1-2H3;7-10,14H,1,11-12H2,2-6H3,(H,26,28);7-9,12,14H,1,10-11H2,2-6H3,(H,26,28);2-4H2,1H3.

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

tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one has a molecular weight of 2005.64 g/mol, XLogP of 27.33, 26 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one is sourced from PubChem (CID 158050040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).