ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate

C21H22FN3O3S2 — CID 55838969

About ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 55838969) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 55838969
• Molecular Formula: C21H22FN3O3S2
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.11
• IUPAC Name: ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN(C)Cc1cnc(C)s1
• InChI: InChI=1S/C21H22FN3O3S2/c1-4-28-21(27)19-17(14-5-7-15(22)8-6-14)12-29-20(19)24-18(26)11-25(3)10-16-9-23-13(2)30-16/h5-9,12H,4,10-11H2,1-3H3,(H,24,26)
• InChIKey: SOIJRZMMEWMYLI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate (CID 55838969) is ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN(C)Cc1cnc(C)s1.

What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is SOIJRZMMEWMYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-4-28-21(27)19-17(14-5-7-15(22)8-6-14)12-29-20(19)24-18(26)11-25(3)10-16-9-23-13(2)30-16/h5-9,12H,4,10-11H2,1-3H3,(H,24,26).

What are the key properties of ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55838969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).