3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate

C97H106Cl2F8N22O11S4 — CID 157134606

About 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate

3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate (PubChem CID 157134606) has the molecular formula C97H106Cl2F8N22O11S4 and a molecular weight of 2107.22 g/mol. Its IUPAC name is 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate
• PubChem CID: 157134606
• Molecular Formula: C97H106Cl2F8N22O11S4
• Molecular Weight: 2107.22 g/mol
• Exact Mass: 2104.65
• IUPAC Name: 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(F)c(CCN)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(Cl)ccc4c3N)cc2F)CC1.Nc1c(C(=O)O)sc2nc(Cl)ccc12.[C-]#[N+]c1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCN(C(=O)OC(C)(C)C)CC4)cc3F)sc2n1.[C-]#[N+]c1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
• InChI: InChI=1S/C26H28F2N6O3S.C25H28ClF2N5O3S.C21H20F2N6OS.C17H25F2N3O2.C8H5ClN2O2S/c1-26(2,3)37-25(36)34-11-9-33(10-12-34)19-14-17(27)15(13-18(19)28)7-8-31-23(35)22-21(29)16-5-6-20(30-4)32-24(16)38-22;1-25(2,3)36-24(35)33-10-8-32(9-11-33)18-13-16(27)14(12-17(18)28)6-7-30-22(34)21-20(29)15-4-5-19(26)31-23(15)37-21;1-25-17-3-2-13-18(24)19(31-21(13)28-17)20(30)27-5-4-12-10-15(23)16(11-14(12)22)29-8-6-26-7-9-29;1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-11-13(18)12(4-5-20)10-14(15)19;9-4-2-1-3-5(10)6(8(12)13)14-7(3)11-4/h5-6,13-14H,7-12,29H2,1-3H3,(H,31,35);4-5,12-13H,6-11,29H2,1-3H3,(H,30,34);2-3,10-11,26H,4-9,24H2,(H,27,30);10-11H,4-9,20H2,1-3H3;1-2H,10H2,(H,12,13)
• InChIKey: AJMAMODRQZSJRK-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 428.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.22
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

The IUPAC name of 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate (CID 157134606) is 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate.

What is the SMILES notation for 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

The canonical SMILES for 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c(CCN)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(Cl)ccc4c3N)cc2F)CC1.Nc1c(C(=O)O)sc2nc(Cl)ccc12.[C-]#[N+]c1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCN(C(=O)OC(C)(C)C)CC4)cc3F)sc2n1.[C-]#[N+]c1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1.

What is the InChIKey of 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

The InChIKey is AJMAMODRQZSJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S.C25H28ClF2N5O3S.C21H20F2N6OS.C17H25F2N3O2.C8H5ClN2O2S/c1-26(2,3)37-25(36)34-11-9-33(10-12-34)19-14-17(27)15(13-18(19)28)7-8-31-23(35)22-21(29)16-5-6-20(30-4)32-24(16)38-22;1-25(2,3)36-24(35)33-10-8-32(9-11-33)18-13-16(27)14(12-17(18)28)6-7-30-22(34)21-20(29)15-4-5-19(26)31-23(15)37-21;1-25-17-3-2-13-18(24)19(31-21(13)28-17)20(30)27-5-4-12-10-15(23)16(11-14(12)22)29-8-6-26-7-9-29;1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-11-13(18)12(4-5-20)10-14(15)19;9-4-2-1-3-5(10)6(8(12)13)14-7(3)11-4/h5-6,13-14H,7-12,29H2,1-3H3,(H,31,35);4-5,12-13H,6-11,29H2,1-3H3,(H,30,34);2-3,10-11,26H,4-9,24H2,(H,27,30);10-11H,4-9,20H2,1-3H3;1-2H,10H2,(H,12,13).

What are the key properties of 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate has a molecular weight of 2107.22 g/mol, XLogP of 17.42, 19 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chlorothieno[2,3-b]pyridine-2-carboxylic acid;3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-isocyanothieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-chlorothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-isocyanothieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 157134606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).