1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H29ClN4O5S2 — CID 98438173

About 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98438173) has the molecular formula C27H29ClN4O5S2 and a molecular weight of 589.14 g/mol. Its IUPAC name is 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 98438173
• Molecular Formula: C27H29ClN4O5S2
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.13
• IUPAC Name: 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H](C)C2)cc1
• InChI: InChI=1S/C27H29ClN4O5S2/c1-18-3-5-20(6-4-18)27-22-10-14-38-25(22)9-11-30(27)17-26(33)29-12-13-31(19(2)16-29)39(36,37)21-7-8-23(28)24(15-21)32(34)35/h3-8,10,14-15,19,27H,9,11-13,16-17H2,1-2H3/t19-,27-/m1/s1
• InChIKey: GTJMXBROCOSFQZ-XHCCPWGMSA-N
• XLogP: 4.49
• TPSA: 104.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98438173) is 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H](C)C2)cc1.

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

The InChIKey is GTJMXBROCOSFQZ-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H29ClN4O5S2/c1-18-3-5-20(6-4-18)27-22-10-14-38-25(22)9-11-30(27)17-26(33)29-12-13-31(19(2)16-29)39(36,37)21-7-8-23(28)24(15-21)32(34)35/h3-8,10,14-15,19,27H,9,11-13,16-17H2,1-2H3/t19-,27-/m1/s1.

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

1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 589.14 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98438173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).