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

C30H30N2O5S — CID 24945101

IUPAC5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)C2CCOC2)CC1
InChIInChI=1S/C30H30N2O5S/c1-18-4-6-21(7-5-18)29(33)32(22-12-14-36-17-22)24-16-27(38-28(24)30(34)35)20-10-8-19(9-11-20)26-15-23-25(37-26)3-2-13-31-23/h2-3,8-11,13,15-16,18,21-22H,4-7,12,14,17H2,1H3,(H,34,35)
InChIKeyAGXMHTFDYACOKV-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.87
Rot. Bonds6

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

5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid (PubChem CID 24945101) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid
PubChem CID24945101
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)C2CCOC2)CC1
InChIInChI=1S/C30H30N2O5S/c1-18-4-6-21(7-5-18)29(33)32(22-12-14-36-17-22)24-16-27(38-28(24)30(34)35)20-10-8-19(9-11-20)26-15-23-25(37-26)3-2-13-31-23/h2-3,8-11,13,15-16,18,21-22H,4-7,12,14,17H2,1H3,(H,34,35)
InChIKeyAGXMHTFDYACOKV-UHFFFAOYSA-N
XLogP6.87
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.87
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)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid (CID 24945101) is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)C2CCOC2)CC1.
What is the InChIKey of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is AGXMHTFDYACOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-18-4-6-21(7-5-18)29(33)32(22-12-14-36-17-22)24-16-27(38-28(24)30(34)35)20-10-8-19(9-11-20)26-15-23-25(37-26)3-2-13-31-23/h2-3,8-11,13,15-16,18,21-22H,4-7,12,14,17H2,1H3,(H,34,35).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 6.87, 6 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)-(oxolan-3-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24945101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).