4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate

C19H16F4N2O6S2 — CID 17114296

About 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 17114296) has the molecular formula C19H16F4N2O6S2 and a molecular weight of 508.47 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
• PubChem CID: 17114296
• Molecular Formula: C19H16F4N2O6S2
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.04
• IUPAC Name: 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)sc(C(=O)OC)c1C
• InChI: InChI=1S/C19H16F4N2O6S2/c1-5-31-17(27)7-6(2)14(18(28)30-4)33-16(7)25-19(32)24-15(26)8-9(20)11(22)13(29-3)12(23)10(8)21/h5H2,1-4H3,(H2,24,25,26,32)
• InChIKey: GAXIMOPZQDDSHN-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate (CID 17114296) is 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)sc(C(=O)OC)c1C.

What is the InChIKey of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?

The InChIKey is GAXIMOPZQDDSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O6S2/c1-5-31-17(27)7-6(2)14(18(28)30-4)33-16(7)25-19(32)24-15(26)8-9(20)11(22)13(29-3)12(23)10(8)21/h5H2,1-4H3,(H2,24,25,26,32).

What are the key properties of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 508.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 17114296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).