3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one

C32H32FN3O2S — CID 46078601

About 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one

3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 46078601) has the molecular formula C32H32FN3O2S and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
• PubChem CID: 46078601
• Molecular Formula: C32H32FN3O2S
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.22
• IUPAC Name: 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
• SMILES: CC1CN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CCN1C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H32FN3O2S/c1-22-21-35(16-17-36(22)32(38)26-10-9-23-5-2-3-6-24(23)19-26)30(37)12-15-34-14-11-29-28(13-18-39-29)31(34)25-7-4-8-27(33)20-25/h2-10,13,18-20,22,31H,11-12,14-17,21H2,1H3
• InChIKey: QCJREAOEIBXAFF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 46078601) is 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one is CC1CN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CCN1C(=O)c1ccc2ccccc2c1.

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

The InChIKey is QCJREAOEIBXAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O2S/c1-22-21-35(16-17-36(22)32(38)26-10-9-23-5-2-3-6-24(23)19-26)30(37)12-15-34-14-11-29-28(13-18-39-29)31(34)25-7-4-8-27(33)20-25/h2-10,13,18-20,22,31H,11-12,14-17,21H2,1H3.

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

3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 541.69 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46078601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).