tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H36FN5O4S — CID 169135505

About tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169135505) has the molecular formula C37H36FN5O4S and a molecular weight of 665.79 g/mol. Its IUPAC name is tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 169135505
• Molecular Formula: C37H36FN5O4S
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.25
• IUPAC Name: tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COCCOc1cc(F)ccc1-c1c(-c2nc3ccc(N)cc3[nH]2)nc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c2ccsc12
• InChI: InChI=1S/C37H36FN5O4S/c1-37(2,3)47-36(44)43-13-11-21-17-22(5-6-23(21)20-43)32-27-12-16-48-34(27)31(26-9-7-24(38)18-30(26)46-15-14-45-4)33(42-32)35-40-28-10-8-25(39)19-29(28)41-35/h5-10,12,16-19H,11,13-15,20,39H2,1-4H3,(H,40,41)
• InChIKey: UMXHHWSWPHOVSP-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 115.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169135505) is tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COCCOc1cc(F)ccc1-c1c(-c2nc3ccc(N)cc3[nH]2)nc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c2ccsc12.

What is the InChIKey of tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is UMXHHWSWPHOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O4S/c1-37(2,3)47-36(44)43-13-11-21-17-22(5-6-23(21)20-43)32-27-12-16-48-34(27)31(26-9-7-24(38)18-30(26)46-15-14-45-4)33(42-32)35-40-28-10-8-25(39)19-29(28)41-35/h5-10,12,16-19H,11,13-15,20,39H2,1-4H3,(H,40,41).

What are the key properties of tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 665.79 g/mol, XLogP of 8.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169135505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).