tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C107H118N8O14S5 — CID 157267017

About tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 157267017) has the molecular formula C107H118N8O14S5 and a molecular weight of 1900.50 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

• Compound Name: tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
• PubChem CID: 157267017
• Molecular Formula: C107H118N8O14S5
• Molecular Weight: 1900.50 g/mol
• Exact Mass: 1898.74
• IUPAC Name: tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
• SMILES: CCc1c(C)nc2sc(C(=O)N3CCCCC3)c(-c3ccc(OC)cc3)c2c1C.CCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3ccc(OC)cc3)c2c1C.CCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3ccc4c(c3)OCO4)c2c1C.CCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3ccoc3)c2c1C.Cc1cc(CO)c2c3c(sc2n1)C(=O)NC(c1ccccc1)N3
• InChI: InChI=1S/C24H28N2O2S.C23H25NO4S.C23H27NO3S.C20H23NO3S.C17H15N3O2S/c1-5-19-15(2)20-21(17-9-11-18(28-4)12-10-17)22(29-23(20)25-16(19)3)24(27)26-13-7-6-8-14-26;1-7-15-12(2)18-19(14-8-9-16-17(10-14)27-11-26-16)20(22(25)28-23(4,5)6)29-21(18)24-13(15)3;1-8-17-13(2)18-19(15-9-11-16(26-7)12-10-15)20(22(25)27-23(4,5)6)28-21(18)24-14(17)3;1-7-14-11(2)15-16(13-8-9-23-10-13)17(19(22)24-20(4,5)6)25-18(15)21-12(14)3;1-9-7-11(8-21)12-13-14(23-17(12)18-9)16(22)20-15(19-13)10-5-3-2-4-6-10/h9-12H,5-8,13-14H2,1-4H3;8-10H,7,11H2,1-6H3;9-12H,8H2,1-7H3;8-10H,7H2,1-6H3;2-7,15,19,21H,8H2,1H3,(H,20,22)
• InChIKey: AYCMWMZCVFJTSW-UHFFFAOYSA-N
• XLogP: 26.35
• TPSA: 275.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.50
LogP ≤ 5	26.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?

The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 157267017) is tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?

The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is CCc1c(C)nc2sc(C(=O)N3CCCCC3)c(-c3ccc(OC)cc3)c2c1C.CCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3ccc(OC)cc3)c2c1C.CCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3ccc4c(c3)OCO4)c2c1C.CCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3ccoc3)c2c1C.Cc1cc(CO)c2c3c(sc2n1)C(=O)NC(c1ccccc1)N3.

What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?

The InChIKey is AYCMWMZCVFJTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S.C23H25NO4S.C23H27NO3S.C20H23NO3S.C17H15N3O2S/c1-5-19-15(2)20-21(17-9-11-18(28-4)12-10-17)22(29-23(20)25-16(19)3)24(27)26-13-7-6-8-14-26;1-7-15-12(2)18-19(14-8-9-16-17(10-14)27-11-26-16)20(22(25)28-23(4,5)6)29-21(18)24-13(15)3;1-8-17-13(2)18-19(15-9-11-16(26-7)12-10-15)20(22(25)27-23(4,5)6)28-21(18)24-14(17)3;1-7-14-11(2)15-16(13-8-9-23-10-13)17(19(22)24-20(4,5)6)25-18(15)21-12(14)3;1-9-7-11(8-21)12-13-14(23-17(12)18-9)16(22)20-15(19-13)10-5-3-2-4-6-10/h9-12H,5-8,13-14H2,1-4H3;8-10H,7,11H2,1-6H3;9-12H,8H2,1-7H3;8-10H,7H2,1-6H3;2-7,15,19,21H,8H2,1H3,(H,20,22).

What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?

tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 1900.50 g/mol, XLogP of 26.35, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(furan-3-yl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;[5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;13-(hydroxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 157267017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).