3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

C19H17FNO4PS — CID 59481713

IUPAC3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C19H17FNO4PS/c1-11-3-8-16(12(2)9-11)26(24,25)21-15-10-17(27-18(15)19(22)23)13-4-6-14(20)7-5-13/h3-10H,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyLSQMVHZKOWQUBB-UHFFFAOYSA-N
MW405.39 g/mol
LogP4.79
Rot. Bonds5

About 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481713) has the molecular formula C19H17FNO4PS and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
PubChem CID59481713
Molecular FormulaC19H17FNO4PS
Molecular Weight405.39 g/mol
Exact Mass405.06
IUPAC Name3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C19H17FNO4PS/c1-11-3-8-16(12(2)9-11)26(24,25)21-15-10-17(27-18(15)19(22)23)13-4-6-14(20)7-5-13/h3-10H,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyLSQMVHZKOWQUBB-UHFFFAOYSA-N
XLogP4.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 59481713) is 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is Cc1ccc(P(=O)(O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)O)c(C)c1.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is LSQMVHZKOWQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FNO4PS/c1-11-3-8-16(12(2)9-11)26(24,25)21-15-10-17(27-18(15)19(22)23)13-4-6-14(20)7-5-13/h3-10H,1-2H3,(H,22,23)(H2,21,24,25).
What are the key properties of 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).