5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid

C32H34N2O5S — CID 24945103

IUPAC5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CCOCC2)c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C32H34N2O5S/c1-20-4-6-24(7-5-20)31(35)34(19-21-12-15-38-16-13-21)26-18-29(40-30(26)32(36)37)23-10-8-22(9-11-23)28-17-25-27(39-28)3-2-14-33-25/h2-3,8-11,14,17-18,20-21,24H,4-7,12-13,15-16,19H2,1H3,(H,36,37)
InChIKeyHGUJOZZSZNRQJP-UHFFFAOYSA-N
MW558.70 g/mol
LogP7.51
Rot. Bonds7

About 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid

5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid (PubChem CID 24945103) has the molecular formula C32H34N2O5S and a molecular weight of 558.70 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid
PubChem CID24945103
Molecular FormulaC32H34N2O5S
Molecular Weight558.70 g/mol
Exact Mass558.22
IUPAC Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CCOCC2)c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C32H34N2O5S/c1-20-4-6-24(7-5-20)31(35)34(19-21-12-15-38-16-13-21)26-18-29(40-30(26)32(36)37)23-10-8-22(9-11-23)28-17-25-27(39-28)3-2-14-33-25/h2-3,8-11,14,17-18,20-21,24H,4-7,12-13,15-16,19H2,1H3,(H,36,37)
InChIKeyHGUJOZZSZNRQJP-UHFFFAOYSA-N
XLogP7.51
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid (CID 24945103) is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC2CCOCC2)c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid?
The InChIKey is HGUJOZZSZNRQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5S/c1-20-4-6-24(7-5-20)31(35)34(19-21-12-15-38-16-13-21)26-18-29(40-30(26)32(36)37)23-10-8-22(9-11-23)28-17-25-27(39-28)3-2-14-33-25/h2-3,8-11,14,17-18,20-21,24H,4-7,12-13,15-16,19H2,1H3,(H,36,37).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid has a molecular weight of 558.70 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24945103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).