N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide

C29H33FN2O4S — CID 93170476

About N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide

N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide (PubChem CID 93170476) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide
• PubChem CID: 93170476
• Molecular Formula: C29H33FN2O4S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide
• SMILES: COc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@@H]2COc2cccc(F)c2)c1
• InChI: InChI=1S/C29H33FN2O4S/c1-20(2)10-13-31(29(34)21-6-4-8-23(16-21)35-3)18-28(33)32-14-11-27-25(12-15-37-27)26(32)19-36-24-9-5-7-22(30)17-24/h4-9,12,15-17,20,26H,10-11,13-14,18-19H2,1-3H3/t26-/m0/s1
• InChIKey: UTFQFDKQVCLACM-SANMLTNESA-N
• XLogP: 5.59
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

The IUPAC name of N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide (CID 93170476) is N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

The canonical SMILES for N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide is COc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@@H]2COc2cccc(F)c2)c1.

What is the InChIKey of N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

The InChIKey is UTFQFDKQVCLACM-SANMLTNESA-N. The full InChI is InChI=1S/C29H33FN2O4S/c1-20(2)10-13-31(29(34)21-6-4-8-23(16-21)35-3)18-28(33)32-14-11-27-25(12-15-37-27)26(32)19-36-24-9-5-7-22(30)17-24/h4-9,12,15-17,20,26H,10-11,13-14,18-19H2,1-3H3/t26-/m0/s1.

What are the key properties of N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide has a molecular weight of 524.66 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 93170476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).