(3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one

C23H31NO2S — CID 7327346

About (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one

(3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 7327346) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one
• PubChem CID: 7327346
• Molecular Formula: C23H31NO2S
• Molecular Weight: 385.57 g/mol
• Exact Mass: 385.21
• IUPAC Name: (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one
• SMILES: COc1ccc([C@@H]2c3ccsc3CCN2C(=O)C[C@@H](C)CC(C)(C)C)cc1
• InChI: InChI=1S/C23H31NO2S/c1-16(15-23(2,3)4)14-21(25)24-12-10-20-19(11-13-27-20)22(24)17-6-8-18(26-5)9-7-17/h6-9,11,13,16,22H,10,12,14-15H2,1-5H3/t16-,22-/m1/s1
• InChIKey: GJIOCIIDGLLZDM-OPAMFIHVSA-N
• XLogP: 5.69
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one?

The IUPAC name of (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one (CID 7327346) is (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one.

What is the SMILES notation for (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one?

The canonical SMILES for (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one is COc1ccc([C@@H]2c3ccsc3CCN2C(=O)C[C@@H](C)CC(C)(C)C)cc1.

What is the InChIKey of (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one?

The InChIKey is GJIOCIIDGLLZDM-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-16(15-23(2,3)4)14-21(25)24-12-10-20-19(11-13-27-20)22(24)17-6-8-18(26-5)9-7-17/h6-9,11,13,16,22H,10,12,14-15H2,1-5H3/t16-,22-/m1/s1.

What are the key properties of (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one?

(3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 385.57 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 7327346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).