2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone

C29H30F3N3O2S — CID 98371873

About 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone

2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 98371873) has the molecular formula C29H30F3N3O2S and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 98371873
• Molecular Formula: C29H30F3N3O2S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
• SMILES: Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C29H30F3N3O2S/c1-20-5-2-3-6-23(20)27-24-12-18-38-25(24)11-15-35(27)19-26(36)33-13-4-14-34(17-16-33)28(37)21-7-9-22(10-8-21)29(30,31)32/h2-3,5-10,12,18,27H,4,11,13-17,19H2,1H3/t27-/m1/s1
• InChIKey: AZLYJDYZRYKWNF-HHHXNRCGSA-N
• XLogP: 5.40
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 98371873) is 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone is Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is AZLYJDYZRYKWNF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30F3N3O2S/c1-20-5-2-3-6-23(20)27-24-12-18-38-25(24)11-15-35(27)19-26(36)33-13-4-14-34(17-16-33)28(37)21-7-9-22(10-8-21)29(30,31)32/h2-3,5-10,12,18,27H,4,11,13-17,19H2,1H3/t27-/m1/s1.

What are the key properties of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?

2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 541.64 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 98371873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).