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

C29H40N2O3S — CID 93167169

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

N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide (PubChem CID 93167169) has the molecular formula C29H40N2O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide
• PubChem CID: 93167169
• Molecular Formula: C29H40N2O3S
• Molecular Weight: 496.72 g/mol
• Exact Mass: 496.28
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)C1CCCC1
• InChI: InChI=1S/C29H40N2O3S/c1-5-21(4)31(29(33)23-8-6-7-9-23)18-28(32)30-16-14-27-25(15-17-35-27)26(30)19-34-24-12-10-22(11-13-24)20(2)3/h10-13,15,17,20-21,23,26H,5-9,14,16,18-19H2,1-4H3/t21-,26-/m1/s1
• InChIKey: FHYMIXWGYQIUOI-QFQXNSOFSA-N
• XLogP: 6.19
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.72
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide (CID 93167169) is N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)C1CCCC1.

What is the InChIKey of N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide?

The InChIKey is FHYMIXWGYQIUOI-QFQXNSOFSA-N. The full InChI is InChI=1S/C29H40N2O3S/c1-5-21(4)31(29(33)23-8-6-7-9-23)18-28(32)30-16-14-27-25(15-17-35-27)26(30)19-34-24-12-10-22(11-13-24)20(2)3/h10-13,15,17,20-21,23,26H,5-9,14,16,18-19H2,1-4H3/t21-,26-/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide has a molecular weight of 496.72 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 93167169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).