2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid

C29H29N3O6S — CID 58052497

IUPAC2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCc3ccccc3C(=O)O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H29N3O6S/c1-17-8-10-20(11-9-17)25-24(27(33)30-2)23-16-22(19-12-13-19)26(31-28(23)38-25)32(39(3,36)37)15-14-18-6-4-5-7-21(18)29(34)35/h4-11,16,19H,12-15H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyRZZODPGJNJOJMR-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.75
Rot. Bonds9

About 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid

2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid (PubChem CID 58052497) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid
PubChem CID58052497
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCc3ccccc3C(=O)O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H29N3O6S/c1-17-8-10-20(11-9-17)25-24(27(33)30-2)23-16-22(19-12-13-19)26(31-28(23)38-25)32(39(3,36)37)15-14-18-6-4-5-7-21(18)29(34)35/h4-11,16,19H,12-15H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyRZZODPGJNJOJMR-UHFFFAOYSA-N
XLogP4.75
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid (CID 58052497) is 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(N(CCc3ccccc3C(=O)O)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid?
The InChIKey is RZZODPGJNJOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-17-8-10-20(11-9-17)25-24(27(33)30-2)23-16-22(19-12-13-19)26(31-28(23)38-25)32(39(3,36)37)15-14-18-6-4-5-7-21(18)29(34)35/h4-11,16,19H,12-15H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid?
2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid has a molecular weight of 547.63 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]benzoic acid is sourced from PubChem (CID 58052497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).