(E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine

C23H23Cl2N3O4S — CID 6451075

About (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 6451075) has the molecular formula C23H23Cl2N3O4S and a molecular weight of 508.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
• PubChem CID: 6451075
• Molecular Formula: C23H23Cl2N3O4S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.08
• IUPAC Name: (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
• SMILES: CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C19H19Cl2N3S.C4H4O4/c1-24(2)9-10-25-18-12-22-19(14-5-3-4-6-16(14)21)15-11-13(20)7-8-17(15)23-18;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: GFGQMEZSKAQPQP-WLHGVMLRSA-N
• XLogP: 4.88
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?

The IUPAC name of (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine (CID 6451075) is (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine.

What is the SMILES notation for (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?

The canonical SMILES for (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine is CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?

The InChIKey is GFGQMEZSKAQPQP-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H19Cl2N3S.C4H4O4/c1-24(2)9-10-25-18-12-22-19(14-5-3-4-6-16(14)21)15-11-13(20)7-8-17(15)23-18;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?

(E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 508.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 6451075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).