1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C28H29F2N3O2S — CID 93008685

About 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008685) has the molecular formula C28H29F2N3O2S and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 93008685
• Molecular Formula: C28H29F2N3O2S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.19
• IUPAC Name: 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F
• InChI: InChI=1S/C28H29F2N3O2S/c1-19-18-32(14-15-33(19)28(35)22-7-2-3-8-24(22)30)26(34)10-13-31-12-9-25-23(11-16-36-25)27(31)20-5-4-6-21(29)17-20/h2-8,11,16-17,19,27H,9-10,12-15,18H2,1H3/t19-,27-/m0/s1
• InChIKey: CEVWKYUFMKFVRU-PPHZAIPVSA-N
• XLogP: 4.74
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008685) is 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

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

The canonical SMILES for 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F.

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

The InChIKey is CEVWKYUFMKFVRU-PPHZAIPVSA-N. The full InChI is InChI=1S/C28H29F2N3O2S/c1-19-18-32(14-15-33(19)28(35)22-7-2-3-8-24(22)30)26(34)10-13-31-12-9-25-23(11-16-36-25)27(31)20-5-4-6-21(29)17-20/h2-8,11,16-17,19,27H,9-10,12-15,18H2,1H3/t19-,27-/m0/s1.

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

1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 509.62 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).