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

C28H27ClF3N3O2S — CID 98371641

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

2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 98371641) has the molecular formula C28H27ClF3N3O2S and a molecular weight of 562.06 g/mol. Its IUPAC name is 2-[(4S)-4-(4-chlorophenyl)-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-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 98371641
• Molecular Formula: C28H27ClF3N3O2S
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
• SMILES: O=C(CN1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H27ClF3N3O2S/c29-22-8-4-19(5-9-22)26-23-11-17-38-24(23)10-14-35(26)18-25(36)33-12-1-13-34(16-15-33)27(37)20-2-6-21(7-3-20)28(30,31)32/h2-9,11,17,26H,1,10,12-16,18H2/t26-/m0/s1
• InChIKey: BGGDUBNALOAPPM-SANMLTNESA-N
• XLogP: 5.74
• 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	562.06
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(4-chlorophenyl)-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-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 98371641) is 2-[(4S)-4-(4-chlorophenyl)-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-[(4S)-4-(4-chlorophenyl)-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-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone is O=C(CN1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 2-[(4S)-4-(4-chlorophenyl)-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 BGGDUBNALOAPPM-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClF3N3O2S/c29-22-8-4-19(5-9-22)26-23-11-17-38-24(23)10-14-35(26)18-25(36)33-12-1-13-34(16-15-33)27(37)20-2-6-21(7-3-20)28(30,31)32/h2-9,11,17,26H,1,10,12-16,18H2/t26-/m0/s1.

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

2-[(4S)-4-(4-chlorophenyl)-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 562.06 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(4-chlorophenyl)-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 98371641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).