7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

C35H33FN4O2S — CID 169134943

IUPAC7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
SMILESCOCCOc1cc(F)ccc1-c1c(-c2nc3ccc(C(C)C)cc3[nH]2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C35H33FN4O2S/c1-20(2)21-6-9-28-29(17-21)39-35(38-28)33-31(26-8-7-25(36)18-30(26)42-14-13-41-3)34-27(11-15-43-34)32(40-33)23-4-5-24-19-37-12-10-22(24)16-23/h4-9,11,15-18,20,37H,10,12-14,19H2,1-3H3,(H,38,39)
InChIKeyAQPVZBZYCWICEK-UHFFFAOYSA-N
MW592.74 g/mol
LogP8.11
Rot. Bonds8

About 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (PubChem CID 169134943) has the molecular formula C35H33FN4O2S and a molecular weight of 592.74 g/mol. Its IUPAC name is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.

Molecular Properties

Compound Name7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
PubChem CID169134943
Molecular FormulaC35H33FN4O2S
Molecular Weight592.74 g/mol
Exact Mass592.23
IUPAC Name7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
SMILESCOCCOc1cc(F)ccc1-c1c(-c2nc3ccc(C(C)C)cc3[nH]2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C35H33FN4O2S/c1-20(2)21-6-9-28-29(17-21)39-35(38-28)33-31(26-8-7-25(36)18-30(26)42-14-13-41-3)34-27(11-15-43-34)32(40-33)23-4-5-24-19-37-12-10-22(24)16-23/h4-9,11,15-18,20,37H,10,12-14,19H2,1-3H3,(H,38,39)
InChIKeyAQPVZBZYCWICEK-UHFFFAOYSA-N
XLogP8.11
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The IUPAC name of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (CID 169134943) is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.
What is the SMILES notation for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The canonical SMILES for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is COCCOc1cc(F)ccc1-c1c(-c2nc3ccc(C(C)C)cc3[nH]2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The InChIKey is AQPVZBZYCWICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O2S/c1-20(2)21-6-9-28-29(17-21)39-35(38-28)33-31(26-8-7-25(36)18-30(26)42-14-13-41-3)34-27(11-15-43-34)32(40-33)23-4-5-24-19-37-12-10-22(24)16-23/h4-9,11,15-18,20,37H,10,12-14,19H2,1-3H3,(H,38,39).
What are the key properties of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine has a molecular weight of 592.74 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is sourced from PubChem (CID 169134943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).