5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid

C25H18IN2O5PS — CID 70853853

IUPAC5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(O)Nc2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)c(I)c1
InChIInChI=1S/C25H18IN2O5PS/c1-14-4-9-22(17(26)11-14)34(31,32)28-19-13-23(35-24(19)25(29)30)16-7-5-15(6-8-16)21-12-18-20(33-21)3-2-10-27-18/h2-13H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyOJMXPLWUBBXEOR-UHFFFAOYSA-N
MW616.37 g/mol
LogP6.76
Rot. Bonds6

About 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid

5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 70853853) has the molecular formula C25H18IN2O5PS and a molecular weight of 616.37 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID70853853
Molecular FormulaC25H18IN2O5PS
Molecular Weight616.37 g/mol
Exact Mass615.97
IUPAC Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(O)Nc2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)c(I)c1
InChIInChI=1S/C25H18IN2O5PS/c1-14-4-9-22(17(26)11-14)34(31,32)28-19-13-23(35-24(19)25(29)30)16-7-5-15(6-8-16)21-12-18-20(33-21)3-2-10-27-18/h2-13H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyOJMXPLWUBBXEOR-UHFFFAOYSA-N
XLogP6.76
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.37
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481613
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481794
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481753
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481581
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
3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481878
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-[[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
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481740
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 53470422
5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine
CID 59481844
methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71104254

Frequently Asked Questions

What is the IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid (CID 70853853) is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid is Cc1ccc(P(=O)(O)Nc2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)c(I)c1.
What is the InChIKey of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is OJMXPLWUBBXEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18IN2O5PS/c1-14-4-9-22(17(26)11-14)34(31,32)28-19-13-23(35-24(19)25(29)30)16-7-5-15(6-8-16)21-12-18-20(33-21)3-2-10-27-18/h2-13H,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 616.37 g/mol, XLogP of 6.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70853853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).