[1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C64H50N4O8S2 — CID 159442292

About [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

[1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 159442292) has the molecular formula C64H50N4O8S2 and a molecular weight of 1067.26 g/mol. Its IUPAC name is [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 159442292
• Molecular Formula: C64H50N4O8S2
• Molecular Weight: 1067.26 g/mol
• Exact Mass: 1066.31
• IUPAC Name: [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2ncccc12)c1ccccc1.C[C@@H](OC(=O)Nc1c(C#Cc2ccc3cc(C4(OC=O)CC4)ccc3c2)sc2ncccc12)c1ccccc1
• InChI: InChI=1S/C32H24N2O4S.C32H26N2O4S/c1-21(23-6-3-2-4-7-23)38-31(36)34-29-27-8-5-17-33-30(27)39-28(29)14-10-22-9-11-25-19-26(13-12-24(25)18-22)32(15-16-32)37-20-35;1-20(21-6-3-2-4-7-21)38-31(37)34-27-26-8-5-19-33-29(26)39-28(27)24-11-9-22(10-12-24)23-13-15-25(16-14-23)32(17-18-32)30(35)36/h2-9,11-13,17-21H,15-16H2,1H3,(H,34,36);2-16,19-20H,17-18H2,1H3,(H,34,37)(H,35,36)/t21-;20-/m11/s1
• InChIKey: LSIADWGEEGBOLQ-NWORTSARSA-N
• XLogP: 15.38
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.26
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 159442292) is [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2ncccc12)c1ccccc1.C[C@@H](OC(=O)Nc1c(C#Cc2ccc3cc(C4(OC=O)CC4)ccc3c2)sc2ncccc12)c1ccccc1.

What is the InChIKey of [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is LSIADWGEEGBOLQ-NWORTSARSA-N. The full InChI is InChI=1S/C32H24N2O4S.C32H26N2O4S/c1-21(23-6-3-2-4-7-23)38-31(36)34-29-27-8-5-17-33-30(27)39-28(29)14-10-22-9-11-25-19-26(13-12-24(25)18-22)32(15-16-32)37-20-35;1-20(21-6-3-2-4-7-21)38-31(37)34-27-26-8-5-19-33-29(26)39-28(27)24-11-9-22(10-12-24)23-13-15-25(16-14-23)32(17-18-32)30(35)36/h2-9,11-13,17-21H,15-16H2,1H3,(H,34,36);2-16,19-20H,17-18H2,1H3,(H,34,37)(H,35,36)/t21-;20-/m11/s1.

What are the key properties of [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

[1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 1067.26 g/mol, XLogP of 15.38, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159442292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).