N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide

C24H29FN2O3S — CID 93170663

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

N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide (PubChem CID 93170663) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide
• PubChem CID: 93170663
• Molecular Formula: C24H29FN2O3S
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.19
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)C1CC1
• InChI: InChI=1S/C24H29FN2O3S/c1-3-16(2)27(24(29)17-4-5-17)14-23(28)26-12-10-22-20(11-13-31-22)21(26)15-30-19-8-6-18(25)7-9-19/h6-9,11,13,16-17,21H,3-5,10,12,14-15H2,1-2H3/t16-,21-/m0/s1
• InChIKey: JJVBNOLBCVXWGV-KKSFZXQISA-N
• XLogP: 4.43
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide (CID 93170663) is N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)C1CC1.

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

The InChIKey is JJVBNOLBCVXWGV-KKSFZXQISA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-3-16(2)27(24(29)17-4-5-17)14-23(28)26-12-10-22-20(11-13-31-22)21(26)15-30-19-8-6-18(25)7-9-19/h6-9,11,13,16-17,21H,3-5,10,12,14-15H2,1-2H3/t16-,21-/m0/s1.

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

N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide has a molecular weight of 444.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide is sourced from PubChem (CID 93170663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).