5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid

C28H24NO4PS2 — CID 59481576

IUPAC5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4s3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C28H24NO4PS2/c1-17-8-13-23(18(2)14-17)34(32,33-3)29-22-16-26(36-27(22)28(30)31)20-11-9-19(10-12-20)25-15-21-6-4-5-7-24(21)35-25/h4-16H,1-3H3,(H,29,32)(H,30,31)
InChIKeyYGCOTKJJIYKCSF-UHFFFAOYSA-N
MW533.61 g/mol
LogP8.19
Rot. Bonds7

About 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid

5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481576) has the molecular formula C28H24NO4PS2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481576
Molecular FormulaC28H24NO4PS2
Molecular Weight533.61 g/mol
Exact Mass533.09
IUPAC Name5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4s3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C28H24NO4PS2/c1-17-8-13-23(18(2)14-17)34(32,33-3)29-22-16-26(36-27(22)28(30)31)20-11-9-19(10-12-20)25-15-21-6-4-5-7-24(21)35-25/h4-16H,1-3H3,(H,29,32)(H,30,31)
InChIKeyYGCOTKJJIYKCSF-UHFFFAOYSA-N
XLogP8.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 59481621
5-[4-(1-Benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481635
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481641
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid
CID 59481743
5-[4-(2-Cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481790
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid
CID 59481797
3-[[Ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-phenylthiophene-2-carboxylic acid
CID 68073121
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-(3-fluorophenyl)thiophene-2-carboxylic acid
CID 59481634
3-[[(2,4-Dimethylphenyl)-hydroxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 59481713
3-[[(2,4-Dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 59481750
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-(2-fluorophenyl)thiophene-2-carboxylic acid
CID 59481752
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid
CID 59481842

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 59481576) is 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4s3)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is YGCOTKJJIYKCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NO4PS2/c1-17-8-13-23(18(2)14-17)34(32,33-3)29-22-16-26(36-27(22)28(30)31)20-11-9-19(10-12-20)25-15-21-6-4-5-7-24(21)35-25/h4-16H,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 533.61 g/mol, XLogP of 8.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).