ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate

C28H30N4O2S2 — CID 19676960

About ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19676960) has the molecular formula C28H30N4O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
• PubChem CID: 19676960
• Molecular Formula: C28H30N4O2S2
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.18
• IUPAC Name: ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C
• InChI: InChI=1S/C28H30N4O2S2/c1-5-34-27(33)24-16-23(15-21-12-7-6-8-13-21)36-26(24)30-28(35)29-25-19(3)31-32(20(25)4)17-22-14-10-9-11-18(22)2/h6-14,16H,5,15,17H2,1-4H3,(H2,29,30,35)
• InChIKey: HLVXQBBWRQLWBO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	6.49
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 ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate (CID 19676960) is ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C.

What is the InChIKey of ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?

The InChIKey is HLVXQBBWRQLWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S2/c1-5-34-27(33)24-16-23(15-21-12-7-6-8-13-21)36-26(24)30-28(35)29-25-19(3)31-32(20(25)4)17-22-14-10-9-11-18(22)2/h6-14,16H,5,15,17H2,1-4H3,(H2,29,30,35).

What are the key properties of ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?

ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 518.71 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19676960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).