3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

C21H22NO5PS — CID 59481745

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NP(=O)(OC)c3ccc(C)cc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H22NO5PS/c1-13-5-10-18(14(2)11-13)28(25,27-4)22-17-12-19(29-20(17)21(23)24)15-6-8-16(26-3)9-7-15/h5-12H,1-4H3,(H,22,25)(H,23,24)
InChIKeyVNXZZBZBILJSKA-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.32
Rot. Bonds7

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 59481745) has the molecular formula C21H22NO5PS and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID59481745
Molecular FormulaC21H22NO5PS
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NP(=O)(OC)c3ccc(C)cc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H22NO5PS/c1-13-5-10-18(14(2)11-13)28(25,27-4)22-17-12-19(29-20(17)21(23)24)15-6-8-16(26-3)9-7-15/h5-12H,1-4H3,(H,22,25)(H,23,24)
InChIKeyVNXZZBZBILJSKA-UHFFFAOYSA-N
XLogP5.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (CID 59481745) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(-c2cc(NP(=O)(OC)c3ccc(C)cc3C)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is VNXZZBZBILJSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO5PS/c1-13-5-10-18(14(2)11-13)28(25,27-4)22-17-12-19(29-20(17)21(23)24)15-6-8-16(26-3)9-7-15/h5-12H,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).