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

C29H32N4O4S — CID 98293613

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

(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 98293613) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 98293613
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: (2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
• SMILES: Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C29H32N4O4S/c1-20-7-3-4-10-24(20)27-25-12-18-38-26(25)11-15-32(27)21(2)28(34)30-13-6-14-31(17-16-30)29(35)22-8-5-9-23(19-22)33(36)37/h3-5,7-10,12,18-19,21,27H,6,11,13-17H2,1-2H3/t21-,27+/m0/s1
• InChIKey: IIENCAGXWKQWKV-KDYSTLNUSA-N
• XLogP: 4.68
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 98293613) is (2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

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

The canonical SMILES for (2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.

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

The InChIKey is IIENCAGXWKQWKV-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-20-7-3-4-10-24(20)27-25-12-18-38-26(25)11-15-32(27)21(2)28(34)30-13-6-14-31(17-16-30)29(35)22-8-5-9-23(19-22)33(36)37/h3-5,7-10,12,18-19,21,27H,6,11,13-17H2,1-2H3/t21-,27+/m0/s1.

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

(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 532.67 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 98293613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).