tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane

C74H77BBrF6N21O6S3 — CID 161392895

About tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane

tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane (PubChem CID 161392895) has the molecular formula C74H77BBrF6N21O6S3 and a molecular weight of 1657.48 g/mol. Its IUPAC name is tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane
• PubChem CID: 161392895
• Molecular Formula: C74H77BBrF6N21O6S3
• Molecular Weight: 1657.48 g/mol
• Exact Mass: 1655.47
• IUPAC Name: tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCc2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)sc2C1.CC(C)(C)OC(=O)N1CCc2cc(Br)sc2C1.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.Nc1ncc(-c2cc3c(s2)CNCC3)cc1-c1nnnn1-c1cccc(F)c1F
• InChI: InChI=1S/C24H23F2N7O2S.C19H15F2N7S.C18H19BF2N6O2.C12H16BrNO2S.CH4/c1-24(2,3)35-23(34)32-8-7-13-10-18(36-19(13)12-32)14-9-15(21(27)28-11-14)22-29-30-31-33(22)17-6-4-5-16(25)20(17)26;20-13-2-1-3-14(17(13)21)28-19(25-26-27-28)12-6-11(8-24-18(12)22)15-7-10-4-5-23-9-16(10)29-15;1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;1-12(2,3)16-11(15)14-5-4-8-6-10(13)17-9(8)7-14;/h4-6,9-11H,7-8,12H2,1-3H3,(H2,27,28);1-3,6-8,23H,4-5,9H2,(H2,22,24);5-9H,1-4H3,(H2,22,23);6H,4-5,7H2,1-3H3;1H4
• InChIKey: VTFLORPUOCIGIB-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 337.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.48
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

The IUPAC name of tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane (CID 161392895) is tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane.

What is the SMILES notation for tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

The canonical SMILES for tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane is C.CC(C)(C)OC(=O)N1CCc2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)sc2C1.CC(C)(C)OC(=O)N1CCc2cc(Br)sc2C1.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.Nc1ncc(-c2cc3c(s2)CNCC3)cc1-c1nnnn1-c1cccc(F)c1F.

What is the InChIKey of tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

The InChIKey is VTFLORPUOCIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2S.C19H15F2N7S.C18H19BF2N6O2.C12H16BrNO2S.CH4/c1-24(2,3)35-23(34)32-8-7-13-10-18(36-19(13)12-32)14-9-15(21(27)28-11-14)22-29-30-31-33(22)17-6-4-5-16(25)20(17)26;20-13-2-1-3-14(17(13)21)28-19(25-26-27-28)12-6-11(8-24-18(12)22)15-7-10-4-5-23-9-16(10)29-15;1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;1-12(2,3)16-11(15)14-5-4-8-6-10(13)17-9(8)7-14;/h4-6,9-11H,7-8,12H2,1-3H3,(H2,27,28);1-3,6-8,23H,4-5,9H2,(H2,22,24);5-9H,1-4H3,(H2,22,23);6H,4-5,7H2,1-3H3;1H4.

What are the key properties of tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane has a molecular weight of 1657.48 g/mol, XLogP of 13.89, 9 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane is sourced from PubChem (CID 161392895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).