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

C24H27Cl2N3O4S — CID 6451083

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

(E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 6451083) has the molecular formula C24H27Cl2N3O4S and a molecular weight of 524.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
• PubChem CID: 6451083
• Molecular Formula: C24H27Cl2N3O4S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 523.11
• IUPAC Name: (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
• SMILES: CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)N(C)C1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C20H23Cl2N3S.C4H4O4/c1-24(2)10-11-26-19-13-25(3)20(15-6-4-5-7-17(15)22)16-12-14(21)8-9-18(16)23-19;5-3(6)1-2-4(7)8/h4-9,12,20H,10-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: MYCSJYZMTQQIFQ-WLHGVMLRSA-N
• XLogP: 5.06
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	5.06
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)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?

The IUPAC name of (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine (CID 6451083) is (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-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)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?

The canonical SMILES for (E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine is CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)N(C)C1.O=C(O)/C=C/C(=O)O.

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

The InChIKey is MYCSJYZMTQQIFQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23Cl2N3S.C4H4O4/c1-24(2)10-11-26-19-13-25(3)20(15-6-4-5-7-17(15)22)16-12-14(21)8-9-18(16)23-19;5-3(6)1-2-4(7)8/h4-9,12,20H,10-11,13H2,1-3H3;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)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?

(E)-but-2-enedioic acid;2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 524.47 g/mol, XLogP of 5.06, 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)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 6451083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).