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

C28H31N2O5PS — CID 59481740

IUPAC3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(C1CCC(C)CC1)N(C)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C28H31N2O5PS/c1-4-34-36(33,21-13-7-18(2)8-14-21)30(3)23-17-26(37-27(23)28(31)32)20-11-9-19(10-12-20)25-16-22-24(35-25)6-5-15-29-22/h5-6,9-12,15-18,21H,4,7-8,13-14H2,1-3H3,(H,31,32)
InChIKeyBSPYZENDTZCLBO-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.17
Rot. Bonds8

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

3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481740) has the molecular formula C28H31N2O5PS and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID59481740
Molecular FormulaC28H31N2O5PS
Molecular Weight538.61 g/mol
Exact Mass538.17
IUPAC Name3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(C1CCC(C)CC1)N(C)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C28H31N2O5PS/c1-4-34-36(33,21-13-7-18(2)8-14-21)30(3)23-17-26(37-27(23)28(31)32)20-11-9-19(10-12-20)25-16-22-24(35-25)6-5-15-29-22/h5-6,9-12,15-18,21H,4,7-8,13-14H2,1-3H3,(H,31,32)
InChIKeyBSPYZENDTZCLBO-UHFFFAOYSA-N
XLogP8.17
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.17
H-Bond Donors ≤ 51
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]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481581
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481794
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-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481878
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-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
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-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104

Frequently Asked Questions

What is the IUPAC name of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 59481740) is 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is CCOP(=O)(C1CCC(C)CC1)N(C)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is BSPYZENDTZCLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O5PS/c1-4-34-36(33,21-13-7-18(2)8-14-21)30(3)23-17-26(37-27(23)28(31)32)20-11-9-19(10-12-20)25-16-22-24(35-25)6-5-15-29-22/h5-6,9-12,15-18,21H,4,7-8,13-14H2,1-3H3,(H,31,32).
What are the key properties of 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).