3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C30H35FN2O3S — CID 93167031

IUPAC3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H35FN2O3S/c1-20(2)17-32(30(35)23-6-5-7-24(31)16-23)18-29(34)33-14-12-28-26(13-15-37-28)27(33)19-36-25-10-8-22(9-11-25)21(3)4/h5-11,13,15-16,20-21,27H,12,14,17-19H2,1-4H3/t27-/m0/s1
InChIKeyZETSHBKXMLWTRE-MHZLTWQESA-N
MW522.69 g/mol
LogP6.31
Rot. Bonds9

About 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 93167031) has the molecular formula C30H35FN2O3S and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
PubChem CID93167031
Molecular FormulaC30H35FN2O3S
Molecular Weight522.69 g/mol
Exact Mass522.24
IUPAC Name3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H35FN2O3S/c1-20(2)17-32(30(35)23-6-5-7-24(31)16-23)18-29(34)33-14-12-28-26(13-15-37-28)27(33)19-36-25-10-8-22(9-11-25)21(3)4/h5-11,13,15-16,20-21,27H,12,14,17-19H2,1-4H3/t27-/m0/s1
InChIKeyZETSHBKXMLWTRE-MHZLTWQESA-N
XLogP6.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 93167031) is 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The InChIKey is ZETSHBKXMLWTRE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35FN2O3S/c1-20(2)17-32(30(35)23-6-5-7-24(31)16-23)18-29(34)33-14-12-28-26(13-15-37-28)27(33)19-36-25-10-8-22(9-11-25)21(3)4/h5-11,13,15-16,20-21,27H,12,14,17-19H2,1-4H3/t27-/m0/s1.
What are the key properties of 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 522.69 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 93167031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).