3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile

About 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile

3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile (PubChem CID 169136107) has the molecular formula C32H26FN3O2S and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name	3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile
PubChem CID	169136107
Molecular Formula	C32H26FN3O2S
Molecular Weight	535.64 g/mol
Exact Mass	535.17
IUPAC Name	3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile
SMILES	COCCOc1cc(F)ccc1-c1c(-c2cccc(C#N)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChI	InChI=1S/C32H26FN3O2S/c1-37-12-13-38-28-17-25(33)7-8-26(28)29-31(22-4-2-3-20(15-22)18-34)36-30(27-10-14-39-32(27)29)23-5-6-24-19-35-11-9-21(24)16-23/h2-8,10,14-17,35H,9,11-13,19H2,1H3
InChIKey	IEMORDJTEKDAGP-UHFFFAOYSA-N
XLogP	6.98
TPSA	67.17 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile?

The IUPAC name of 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile (CID 169136107) is 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile.

What is the SMILES notation for 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile?

The canonical SMILES for 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile is COCCOc1cc(F)ccc1-c1c(-c2cccc(C#N)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.

What is the InChIKey of 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile?

The InChIKey is IEMORDJTEKDAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O2S/c1-37-12-13-38-28-17-25(33)7-8-26(28)29-31(22-4-2-3-20(15-22)18-34)36-30(27-10-14-39-32(27)29)23-5-6-24-19-35-11-9-21(24)16-23/h2-8,10,14-17,35H,9,11-13,19H2,1H3.

What are the key properties of 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile?

3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile has a molecular weight of 535.64 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 169136107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).