[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone

C33H34Cl2N4O3S — CID 87846153

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone (PubChem CID 87846153) has the molecular formula C33H34Cl2N4O3S and a molecular weight of 637.63 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone
• PubChem CID: 87846153
• Molecular Formula: C33H34Cl2N4O3S
• Molecular Weight: 637.63 g/mol
• Exact Mass: 636.17
• IUPAC Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone
• SMILES: C#Cc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCS(C)=O)CC2)c(OCC)c1
• InChI: InChI=1S/C33H34Cl2N4O3S/c1-4-23-6-15-28(29(22-23)42-5-2)32-36-30(24-7-11-26(34)12-8-24)31(25-9-13-27(35)14-10-25)39(32)33(40)38-18-16-37(17-19-38)20-21-43(3)41/h1,6-15,22,30-31H,5,16-21H2,2-3H3/t30-,31+,43?/m0/s1
• InChIKey: AHLGSYSRUXSWBH-SENORKCXSA-N
• XLogP: 6.03
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone (CID 87846153) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone is C#Cc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCS(C)=O)CC2)c(OCC)c1.

What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone?

The InChIKey is AHLGSYSRUXSWBH-SENORKCXSA-N. The full InChI is InChI=1S/C33H34Cl2N4O3S/c1-4-23-6-15-28(29(22-23)42-5-2)32-36-30(24-7-11-26(34)12-8-24)31(25-9-13-27(35)14-10-25)39(32)33(40)38-18-16-37(17-19-38)20-21-43(3)41/h1,6-15,22,30-31H,5,16-21H2,2-3H3/t30-,31+,43?/m0/s1.

What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone?

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone has a molecular weight of 637.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87846153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).