N-tert-butyl-2-fluoro-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 93167326

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

N-tert-butyl-2-fluoro-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 93167326) has the molecular formula C30H35FN2O3S and a molecular weight of 522.69 g/mol. Its IUPAC name is N-tert-butyl-2-fluoro-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 Name: N-tert-butyl-2-fluoro-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: 93167326
• Molecular Formula: C30H35FN2O3S
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-tert-butyl-2-fluoro-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: CC(C)c1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2F)C(C)(C)C)cc1
• InChI: InChI=1S/C30H35FN2O3S/c1-20(2)21-10-12-22(13-11-21)36-19-26-24-15-17-37-27(24)14-16-32(26)28(34)18-33(30(3,4)5)29(35)23-8-6-7-9-25(23)31/h6-13,15,17,20,26H,14,16,18-19H2,1-5H3/t26-/m0/s1
• InChIKey: VTCSMJVMKNUWQP-SANMLTNESA-N
• XLogP: 6.46
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-fluoro-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 N-tert-butyl-2-fluoro-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 93167326) is N-tert-butyl-2-fluoro-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 N-tert-butyl-2-fluoro-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 N-tert-butyl-2-fluoro-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)c1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2F)C(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-2-fluoro-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 VTCSMJVMKNUWQP-SANMLTNESA-N. The full InChI is InChI=1S/C30H35FN2O3S/c1-20(2)21-10-12-22(13-11-21)36-19-26-24-15-17-37-27(24)14-16-32(26)28(34)18-33(30(3,4)5)29(35)23-8-6-7-9-25(23)31/h6-13,15,17,20,26H,14,16,18-19H2,1-5H3/t26-/m0/s1.

What are the key properties of N-tert-butyl-2-fluoro-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

N-tert-butyl-2-fluoro-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 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-fluoro-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 93167326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).