3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

C27H29N2O5PS — CID 59481581

IUPAC3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCCO[P@@](=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)C1CCC(C)CC1
InChIInChI=1S/C27H29N2O5PS/c1-3-33-35(32,20-12-6-17(2)7-13-20)29-22-16-25(36-26(22)27(30)31)19-10-8-18(9-11-19)24-15-21-23(34-24)5-4-14-28-21/h4-5,8-11,14-17,20H,3,6-7,12-13H2,1-2H3,(H,29,32)(H,30,31)/t17?,20?,35-/m1/s1
InChIKeyOPDFXCLDCQZGTJ-JFHXLRJVSA-N
MW524.58 g/mol
LogP8.14
Rot. Bonds8

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

3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481581) has the molecular formula C27H29N2O5PS and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID59481581
Molecular FormulaC27H29N2O5PS
Molecular Weight524.58 g/mol
Exact Mass524.15
IUPAC Name3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCCO[P@@](=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)C1CCC(C)CC1
InChIInChI=1S/C27H29N2O5PS/c1-3-33-35(32,20-12-6-17(2)7-13-20)29-22-16-25(36-26(22)27(30)31)19-10-8-18(9-11-19)24-15-21-23(34-24)5-4-14-28-21/h4-5,8-11,14-17,20H,3,6-7,12-13H2,1-2H3,(H,29,32)(H,30,31)/t17?,20?,35-/m1/s1
InChIKeyOPDFXCLDCQZGTJ-JFHXLRJVSA-N
XLogP8.14
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 58.14
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-[[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]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481740
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-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481613
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
CID 70853853
3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481878
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
methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71104254
N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 89187704
3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 59481683
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 67991112

Frequently Asked Questions

What is the IUPAC name of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 59481581) is 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is CCO[P@@](=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)C1CCC(C)CC1.
What is the InChIKey of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is OPDFXCLDCQZGTJ-JFHXLRJVSA-N. The full InChI is InChI=1S/C27H29N2O5PS/c1-3-33-35(32,20-12-6-17(2)7-13-20)29-22-16-25(36-26(22)27(30)31)19-10-8-18(9-11-19)24-15-21-23(34-24)5-4-14-28-21/h4-5,8-11,14-17,20H,3,6-7,12-13H2,1-2H3,(H,29,32)(H,30,31)/t17?,20?,35-/m1/s1.
What are the key properties of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 524.58 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).