(2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one

C27H36FN3O2S — CID 93003740

About (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one

(2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one (PubChem CID 93003740) has the molecular formula C27H36FN3O2S and a molecular weight of 485.67 g/mol. Its IUPAC name is (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 93003740
• Molecular Formula: C27H36FN3O2S
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.25
• IUPAC Name: (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one
• SMILES: CCCC[C@@H](CC)C(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C27H36FN3O2S/c1-3-5-7-20(4-2)27(33)30-15-13-29(14-16-30)25(32)19-31-12-10-24-23(11-17-34-24)26(31)21-8-6-9-22(28)18-21/h6,8-9,11,17-18,20,26H,3-5,7,10,12-16,19H2,1-2H3/t20-,26+/m1/s1
• InChIKey: WHYOHHLVFVDNSK-IBVKSMDESA-N
• XLogP: 4.72
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one (CID 93003740) is (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one.

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

The canonical SMILES for (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one is CCCC[C@@H](CC)C(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1.

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

The InChIKey is WHYOHHLVFVDNSK-IBVKSMDESA-N. The full InChI is InChI=1S/C27H36FN3O2S/c1-3-5-7-20(4-2)27(33)30-15-13-29(14-16-30)25(32)19-31-12-10-24-23(11-17-34-24)26(31)21-8-6-9-22(28)18-21/h6,8-9,11,17-18,20,26H,3-5,7,10,12-16,19H2,1-2H3/t20-,26+/m1/s1.

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

(2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one has a molecular weight of 485.67 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 93003740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).