bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol

C30H35ClN2O9S — CID 6444948

About bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol

bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol (PubChem CID 6444948) has the molecular formula C30H35ClN2O9S and a molecular weight of 635.14 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol
• PubChem CID: 6444948
• Molecular Formula: C30H35ClN2O9S
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.18
• IUPAC Name: bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol
• SMILES: O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
• InChI: InChI=1S/C22H27ClN2OS.2C4H4O4/c23-18-7-8-22-19(16-18)20(15-17-5-1-2-6-21(17)27-22)25-12-10-24(11-13-25)9-3-4-14-26;2*5-3(6)1-2-4(7)8/h1-2,5-8,16,20,26H,3-4,9-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: VHHYIKYUUHPCQI-LVEZLNDCSA-N
• XLogP: 3.90
• TPSA: 175.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol?

The IUPAC name of bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol (CID 6444948) is bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol.

What is the SMILES notation for bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol?

The canonical SMILES for bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.

What is the InChIKey of bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol?

The InChIKey is VHHYIKYUUHPCQI-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H27ClN2OS.2C4H4O4/c23-18-7-8-22-19(16-18)20(15-17-5-1-2-6-21(17)27-22)25-12-10-24(11-13-25)9-3-4-14-26;2*5-3(6)1-2-4(7)8/h1-2,5-8,16,20,26H,3-4,9-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.

What are the key properties of bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol?

bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol has a molecular weight of 635.14 g/mol, XLogP of 3.90, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 6444948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).