methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

C19H18BrClN4O2S2 — CID 19676892

About methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19676892) has the molecular formula C19H18BrClN4O2S2 and a molecular weight of 513.87 g/mol. Its IUPAC name is methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 19676892
• Molecular Formula: C19H18BrClN4O2S2
• Molecular Weight: 513.87 g/mol
• Exact Mass: 511.97
• IUPAC Name: methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)sc(C)c1C
• InChI: InChI=1S/C19H18BrClN4O2S2/c1-10-11(2)29-17(15(10)18(26)27-3)23-19(28)22-16-14(20)9-25(24-16)8-12-4-6-13(21)7-5-12/h4-7,9H,8H2,1-3H3,(H2,22,23,24,28)
• InChIKey: HOSZXPSOKJUMMK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.87
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 19676892) is methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)sc(C)c1C.

What is the InChIKey of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is HOSZXPSOKJUMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2S2/c1-10-11(2)29-17(15(10)18(26)27-3)23-19(28)22-16-14(20)9-25(24-16)8-12-4-6-13(21)7-5-12/h4-7,9H,8H2,1-3H3,(H2,22,23,24,28).

What are the key properties of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 513.87 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19676892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).