1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C23H20F3N3O3S2 — CID 162552418

IUPAC1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESC/N=C(/NC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1csc(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H20F3N3O3S2/c1-27-20(14-7-16(33-12-14)11-29-9-15(10-29)22(31)32)28-21(30)18-8-17(13-5-3-2-4-6-13)19(34-18)23(24,25)26/h2-8,12,15H,9-11H2,1H3,(H,31,32)(H,27,28,30)
InChIKeyDOAPWXZZYJQBKY-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.82
Rot. Bonds6

About 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 162552418) has the molecular formula C23H20F3N3O3S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID162552418
Molecular FormulaC23H20F3N3O3S2
Molecular Weight507.56 g/mol
Exact Mass507.09
IUPAC Name1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESC/N=C(/NC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1csc(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H20F3N3O3S2/c1-27-20(14-7-16(33-12-14)11-29-9-15(10-29)22(31)32)28-21(30)18-8-17(13-5-3-2-4-6-13)19(34-18)23(24,25)26/h2-8,12,15H,9-11H2,1H3,(H,31,32)(H,27,28,30)
InChIKeyDOAPWXZZYJQBKY-UHFFFAOYSA-N
XLogP4.82
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 162552418) is 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is C/N=C(/NC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1csc(CN2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DOAPWXZZYJQBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S2/c1-27-20(14-7-16(33-12-14)11-29-9-15(10-29)22(31)32)28-21(30)18-8-17(13-5-3-2-4-6-13)19(34-18)23(24,25)26/h2-8,12,15H,9-11H2,1H3,(H,31,32)(H,27,28,30).
What are the key properties of 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[N'-methyl-N-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]carbamimidoyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 162552418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).