(2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one

C32H39N3O2S — CID 93008446

About (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one (PubChem CID 93008446) has the molecular formula C32H39N3O2S and a molecular weight of 529.75 g/mol. Its IUPAC name is (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
• PubChem CID: 93008446
• Molecular Formula: C32H39N3O2S
• Molecular Weight: 529.75 g/mol
• Exact Mass: 529.28
• IUPAC Name: (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
• SMILES: CC[C@H](C(=O)N1CCCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1)c1ccccc1
• InChI: InChI=1S/C32H39N3O2S/c1-3-26(25-11-5-4-6-12-25)32(37)35-18-9-17-33(21-22-35)30(36)15-20-34-19-14-29-28(16-23-38-29)31(34)27-13-8-7-10-24(27)2/h4-8,10-13,16,23,26,31H,3,9,14-15,17-22H2,1-2H3/t26-,31-/m0/s1
• InChIKey: IYXQGTVXRXKXOE-HVNZXBJASA-N
• XLogP: 5.65
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The IUPAC name of (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one (CID 93008446) is (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1)c1ccccc1.

What is the InChIKey of (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The InChIKey is IYXQGTVXRXKXOE-HVNZXBJASA-N. The full InChI is InChI=1S/C32H39N3O2S/c1-3-26(25-11-5-4-6-12-25)32(37)35-18-9-17-33(21-22-35)30(36)15-20-34-19-14-29-28(16-23-38-29)31(34)27-13-8-7-10-24(27)2/h4-8,10-13,16,23,26,31H,3,9,14-15,17-22H2,1-2H3/t26-,31-/m0/s1.

What are the key properties of (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

(2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one has a molecular weight of 529.75 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93008446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).