3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C72H71BBrF6N21O6S3 — CID 160561790

About 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 160561790) has the molecular formula C72H71BBrF6N21O6S3 and a molecular weight of 1627.41 g/mol. Its IUPAC name is 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

• Compound Name: 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
• PubChem CID: 160561790
• Molecular Formula: C72H71BBrF6N21O6S3
• Molecular Weight: 1627.41 g/mol
• Exact Mass: 1625.42
• IUPAC Name: 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
• SMILES: CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.CCOC(=O)N1CCc2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)sc2CC1.CCOC(=O)N1CCc2cc(Br)sc2CC1.Nc1ncc(-c2cc3c(s2)CCNCC3)cc1-c1nnnn1-c1cccc(F)c1F
• InChI: InChI=1S/C23H21F2N7O2S.C20H17F2N7S.C18H19BF2N6O2.C11H14BrNO2S/c1-2-34-23(33)31-8-6-13-11-19(35-18(13)7-9-31)14-10-15(21(26)27-12-14)22-28-29-30-32(22)17-5-3-4-16(24)20(17)25;21-14-2-1-3-15(18(14)22)29-20(26-27-28-29)13-8-12(10-25-19(13)23)17-9-11-4-6-24-7-5-16(11)30-17;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;1-2-15-11(14)13-5-3-8-7-10(12)16-9(8)4-6-13/h3-5,10-12H,2,6-9H2,1H3,(H2,26,27);1-3,8-10,24H,4-7H2,(H2,23,25);5-9H,1-4H3,(H2,22,23);7H,2-6H2,1H3
• InChIKey: QZKHGGKNLKTVIB-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 337.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.41
LogP ≤ 5	11.82
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 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?

The IUPAC name of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 160561790) is 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

What is the SMILES notation for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?

The canonical SMILES for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.CCOC(=O)N1CCc2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)sc2CC1.CCOC(=O)N1CCc2cc(Br)sc2CC1.Nc1ncc(-c2cc3c(s2)CCNCC3)cc1-c1nnnn1-c1cccc(F)c1F.

What is the InChIKey of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?

The InChIKey is QZKHGGKNLKTVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2S.C20H17F2N7S.C18H19BF2N6O2.C11H14BrNO2S/c1-2-34-23(33)31-8-6-13-11-19(35-18(13)7-9-31)14-10-15(21(26)27-12-14)22-28-29-30-32(22)17-5-3-4-16(24)20(17)25;21-14-2-1-3-15(18(14)22)29-20(26-27-28-29)13-8-12(10-25-19(13)23)17-9-11-4-6-24-7-5-16(11)30-17;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;1-2-15-11(14)13-5-3-8-7-10(12)16-9(8)4-6-13/h3-5,10-12H,2,6-9H2,1H3,(H2,26,27);1-3,8-10,24H,4-7H2,(H2,23,25);5-9H,1-4H3,(H2,22,23);7H,2-6H2,1H3.

What are the key properties of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?

3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 1627.41 g/mol, XLogP of 11.82, 11 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-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;ethyl 2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 160561790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).