4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C31H26Cl2N4S3 — CID 71508530

About 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 71508530) has the molecular formula C31H26Cl2N4S3 and a molecular weight of 621.68 g/mol. Its IUPAC name is 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
• PubChem CID: 71508530
• Molecular Formula: C31H26Cl2N4S3
• Molecular Weight: 621.68 g/mol
• Exact Mass: 620.07
• IUPAC Name: 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
• InChI: InChI=1S/C31H26Cl2N4S3/c1-36(2)24-14-10-22(11-15-24)28-17-26(25-16-29(33)40-30(25)38-18-20-6-4-3-5-7-20)35-37(28)31-34-27(19-39-31)21-8-12-23(32)13-9-21/h3-16,19,28H,17-18H2,1-2H3
• InChIKey: ROUHUVHINHWNOK-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 31.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 71508530) is 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1.

What is the InChIKey of 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

The InChIKey is ROUHUVHINHWNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4S3/c1-36(2)24-14-10-22(11-15-24)28-17-26(25-16-29(33)40-30(25)38-18-20-6-4-3-5-7-20)35-37(28)31-34-27(19-39-31)21-8-12-23(32)13-9-21/h3-16,19,28H,17-18H2,1-2H3.

What are the key properties of 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 621.68 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 71508530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).