3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

C25H17Cl2N2O5PS — CID 59481613

IUPAC3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H17Cl2N2O5PS/c1-33-35(32,22-9-8-16(26)11-17(22)27)29-19-13-23(36-24(19)25(30)31)15-6-4-14(5-7-15)21-12-18-20(34-21)3-2-10-28-18/h2-13H,1H3,(H,29,32)(H,30,31)
InChIKeyHRAFIXSRZHWADR-UHFFFAOYSA-N
MW559.37 g/mol
LogP7.81
Rot. Bonds7

About 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481613) has the molecular formula C25H17Cl2N2O5PS and a molecular weight of 559.37 g/mol. Its IUPAC name is 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID59481613
Molecular FormulaC25H17Cl2N2O5PS
Molecular Weight559.37 g/mol
Exact Mass558.00
IUPAC Name3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H17Cl2N2O5PS/c1-33-35(32,22-9-8-16(26)11-17(22)27)29-19-13-23(36-24(19)25(30)31)15-6-4-14(5-7-15)21-12-18-20(34-21)3-2-10-28-18/h2-13H,1H3,(H,29,32)(H,30,31)
InChIKeyHRAFIXSRZHWADR-UHFFFAOYSA-N
XLogP7.81
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.37
LogP ≤ 57.81
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

3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481878
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
CID 70853853
methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71104254
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481672
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481794
3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid
CID 161411989
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481740
5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid
CID 90767135
5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
CID 118486195
5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine
CID 59481844

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 59481613) is 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is HRAFIXSRZHWADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N2O5PS/c1-33-35(32,22-9-8-16(26)11-17(22)27)29-19-13-23(36-24(19)25(30)31)15-6-4-14(5-7-15)21-12-18-20(34-21)3-2-10-28-18/h2-13H,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 559.37 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).