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

C20H21N2O5PS — CID 59481849

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid
SMILESCOc1ccncc1-c1cc(NP(=O)(OC)c2ccc(C)cc2C)c(C(=O)O)s1
InChIInChI=1S/C20H21N2O5PS/c1-12-5-6-17(13(2)9-12)28(25,27-4)22-15-10-18(29-19(15)20(23)24)14-11-21-8-7-16(14)26-3/h5-11H,1-4H3,(H,22,25)(H,23,24)
InChIKeyNCOYTFCOJPFMDX-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.71
Rot. Bonds7

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid (PubChem CID 59481849) has the molecular formula C20H21N2O5PS and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid
PubChem CID59481849
Molecular FormulaC20H21N2O5PS
Molecular Weight432.44 g/mol
Exact Mass432.09
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid
SMILESCOc1ccncc1-c1cc(NP(=O)(OC)c2ccc(C)cc2C)c(C(=O)O)s1
InChIInChI=1S/C20H21N2O5PS/c1-12-5-6-17(13(2)9-12)28(25,27-4)22-15-10-18(29-19(15)20(23)24)14-11-21-8-7-16(14)26-3/h5-11H,1-4H3,(H,22,25)(H,23,24)
InChIKeyNCOYTFCOJPFMDX-UHFFFAOYSA-N
XLogP4.71
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 46899150
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 89035046
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899072
2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899073
2-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82091190
4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 46898995
3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 59481683
N-[4-(2,5-dimethylphenyl)phenyl]-3-methylpyridine-4-carboxamide;N-[4-(2-methoxy-5-methylphenyl)phenyl]-3-methylpyridine-4-carboxamide;4-methylthiadiazole-5-carboxylic acid
CID 160525731
2-(4-methoxy-3-pyridinyl)-5-methylpyridine
CID 91514165

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid (CID 59481849) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid is COc1ccncc1-c1cc(NP(=O)(OC)c2ccc(C)cc2C)c(C(=O)O)s1.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid?
The InChIKey is NCOYTFCOJPFMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O5PS/c1-12-5-6-17(13(2)9-12)28(25,27-4)22-15-10-18(29-19(15)20(23)24)14-11-21-8-7-16(14)26-3/h5-11H,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).