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

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

N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 169135727) has the molecular formula C36H36FN3O3S and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound Name	N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID	169135727
Molecular Formula	C36H36FN3O3S
Molecular Weight	609.77 g/mol
Exact Mass	609.25
IUPAC Name	N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide
SMILES	COCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)C(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChI	InChI=1S/C36H36FN3O3S/c1-22(2)36(41)39-20-23-5-4-6-25(17-23)34-32(29-10-9-28(37)19-31(29)43-15-14-42-3)35-30(12-16-44-35)33(40-34)26-7-8-27-21-38-13-11-24(27)18-26/h4-10,12,16-19,22,38H,11,13-15,20-21H2,1-3H3,(H,39,41)
InChIKey	BIFSZPRFPDVTKU-UHFFFAOYSA-N
XLogP	7.38
TPSA	72.48 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
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 N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide (CID 169135727) is N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide.

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

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

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

The InChIKey is BIFSZPRFPDVTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O3S/c1-22(2)36(41)39-20-23-5-4-6-25(17-23)34-32(29-10-9-28(37)19-31(29)43-15-14-42-3)35-30(12-16-44-35)33(40-34)26-7-8-27-21-38-13-11-24(27)18-26/h4-10,12,16-19,22,38H,11,13-15,20-21H2,1-3H3,(H,39,41).

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

N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 609.77 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 169135727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).