1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C29H31N3O4S — CID 93008338

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

1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008338) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 93008338
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N3O4S/c1-20-18-31(14-15-32(20)29(34)22-7-8-24-25(17-22)36-19-35-24)27(33)10-13-30-12-9-26-23(11-16-37-26)28(30)21-5-3-2-4-6-21/h2-8,11,16-17,20,28H,9-10,12-15,18-19H2,1H3/t20-,28+/m1/s1
• InChIKey: UPJJZDPKNMGYGX-NGOKVRLYSA-N
• XLogP: 4.19
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008338) is 1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

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

The canonical SMILES for 1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is UPJJZDPKNMGYGX-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-20-18-31(14-15-32(20)29(34)22-7-8-24-25(17-22)36-19-35-24)27(33)10-13-30-12-9-26-23(11-16-37-26)28(30)21-5-3-2-4-6-21/h2-8,11,16-17,20,28H,9-10,12-15,18-19H2,1H3/t20-,28+/m1/s1.

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

1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 517.65 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).