3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

C27H21ClNO5PS — CID 59481878

IUPAC3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Cc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C27H21ClNO5PS/c1-16-12-20(28)9-10-24(16)35(32,33-2)15-19-13-25(36-26(19)27(30)31)18-7-5-17(6-8-18)23-14-21-22(34-23)4-3-11-29-21/h3-14H,15H2,1-2H3,(H,30,31)
InChIKeyUZAUDTHLMNLZBX-UHFFFAOYSA-N
MW537.96 g/mol
LogP7.63
Rot. Bonds7

About 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481878) has the molecular formula C27H21ClNO5PS and a molecular weight of 537.96 g/mol. Its IUPAC name is 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID59481878
Molecular FormulaC27H21ClNO5PS
Molecular Weight537.96 g/mol
Exact Mass537.06
IUPAC Name3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Cc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C27H21ClNO5PS/c1-16-12-20(28)9-10-24(16)35(32,33-2)15-19-13-25(36-26(19)27(30)31)18-7-5-17(6-8-18)23-14-21-22(34-23)4-3-11-29-21/h3-14H,15H2,1-2H3,(H,30,31)
InChIKeyUZAUDTHLMNLZBX-UHFFFAOYSA-N
XLogP7.63
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481672
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
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
CID 70853853
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481740
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481678
5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid
CID 58390770
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899073
3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481626
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 59481878) is 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is COP(=O)(Cc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1C.
What is the InChIKey of 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is UZAUDTHLMNLZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClNO5PS/c1-16-12-20(28)9-10-24(16)35(32,33-2)15-19-13-25(36-26(19)27(30)31)18-7-5-17(6-8-18)23-14-21-22(34-23)4-3-11-29-21/h3-14H,15H2,1-2H3,(H,30,31).
What are the key properties of 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 537.96 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).