dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C20H17BrCl2N4O4S2 — CID 2210797

About dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2210797) has the molecular formula C20H17BrCl2N4O4S2 and a molecular weight of 592.32 g/mol. Its IUPAC name is dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 2210797
• Molecular Formula: C20H17BrCl2N4O4S2
• Molecular Weight: 592.32 g/mol
• Exact Mass: 589.93
• IUPAC Name: dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c(C(=O)OC)c1C
• InChI: InChI=1S/C20H17BrCl2N4O4S2/c1-9-14(18(28)30-2)17(33-15(9)19(29)31-3)25-20(32)24-16-11(21)8-27(26-16)7-10-4-5-12(22)13(23)6-10/h4-6,8H,7H2,1-3H3,(H2,24,25,26,32)
• InChIKey: PSZHKTUQQXNKCC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.32
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2210797) is dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c(C(=O)OC)c1C.

What is the InChIKey of dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is PSZHKTUQQXNKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N4O4S2/c1-9-14(18(28)30-2)17(33-15(9)19(29)31-3)25-20(32)24-16-11(21)8-27(26-16)7-10-4-5-12(22)13(23)6-10/h4-6,8H,7H2,1-3H3,(H2,24,25,26,32).

What are the key properties of dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 592.32 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2210797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).