5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid

C21H21ClNO4PS — CID 59481693

IUPAC5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid
SMILESCOP(=O)(c1ccc(C)cc1C)N(C)c1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C21H21ClNO4PS/c1-13-5-10-18(14(2)11-13)28(26,27-4)23(3)17-12-19(29-20(17)21(24)25)15-6-8-16(22)9-7-15/h5-12H,1-4H3,(H,24,25)
InChIKeyJNRVJTXNGFJCMH-UHFFFAOYSA-N
MW449.90 g/mol
LogP5.98
Rot. Bonds6

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

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid (PubChem CID 59481693) has the molecular formula C21H21ClNO4PS and a molecular weight of 449.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid
PubChem CID59481693
Molecular FormulaC21H21ClNO4PS
Molecular Weight449.90 g/mol
Exact Mass449.06
IUPAC Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid
SMILESCOP(=O)(c1ccc(C)cc1C)N(C)c1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C21H21ClNO4PS/c1-13-5-10-18(14(2)11-13)28(26,27-4)23(3)17-12-19(29-20(17)21(24)25)15-6-8-16(22)9-7-15/h5-12H,1-4H3,(H,24,25)
InChIKeyJNRVJTXNGFJCMH-UHFFFAOYSA-N
XLogP5.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid (CID 59481693) is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid is COP(=O)(c1ccc(C)cc1C)N(C)c1cc(-c2ccc(Cl)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid?
The InChIKey is JNRVJTXNGFJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClNO4PS/c1-13-5-10-18(14(2)11-13)28(26,27-4)23(3)17-12-19(29-20(17)21(24)25)15-6-8-16(22)9-7-15/h5-12H,1-4H3,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid has a molecular weight of 449.90 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).