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

C28H38FN3O2S — CID 93008629

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

(2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one (PubChem CID 93008629) has the molecular formula C28H38FN3O2S and a molecular weight of 499.70 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: (2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 93008629
• Molecular Formula: C28H38FN3O2S
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.27
• IUPAC Name: (2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
• SMILES: CCCC[C@H](CC)C(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C28H38FN3O2S/c1-3-5-7-21(4-2)28(34)32-17-15-30(16-18-32)26(33)11-14-31-13-10-25-24(12-19-35-25)27(31)22-8-6-9-23(29)20-22/h6,8-9,12,19-21,27H,3-5,7,10-11,13-18H2,1-2H3/t21-,27-/m0/s1
• InChIKey: YFBGMVCZRADOID-IDISGSTGSA-N
• XLogP: 5.11
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one (CID 93008629) is (2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one.

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

The canonical SMILES for (2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one is CCCC[C@H](CC)C(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1.

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

The InChIKey is YFBGMVCZRADOID-IDISGSTGSA-N. The full InChI is InChI=1S/C28H38FN3O2S/c1-3-5-7-21(4-2)28(34)32-17-15-30(16-18-32)26(33)11-14-31-13-10-25-24(12-19-35-25)27(31)22-8-6-9-23(29)20-22/h6,8-9,12,19-21,27H,3-5,7,10-11,13-18H2,1-2H3/t21-,27-/m0/s1.

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

(2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one has a molecular weight of 499.70 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 93008629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).