5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

C28H27FN3O7S- — CID 66664015

IUPAC5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCOc1ccc(C(=O)OC)cc1)S(=O)[O-]
InChIInChI=1S/C28H28FN3O7S/c1-4-17-15-22-24(26(33)30-2)25(18-5-9-20(29)10-6-18)39-27(22)31-23(17)16-32(40(35)36)13-14-38-21-11-7-19(8-12-21)28(34)37-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,30,33)(H,35,36)/p-1
InChIKeySKUHWDCDILMSNI-UHFFFAOYSA-M
MW568.60 g/mol
LogP4.02
Rot. Bonds11

About 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66664015) has the molecular formula C28H27FN3O7S- and a molecular weight of 568.60 g/mol. Its IUPAC name is 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID66664015
Molecular FormulaC28H27FN3O7S-
Molecular Weight568.60 g/mol
Exact Mass568.16
IUPAC Name5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCOc1ccc(C(=O)OC)cc1)S(=O)[O-]
InChIInChI=1S/C28H28FN3O7S/c1-4-17-15-22-24(26(33)30-2)25(18-5-9-20(29)10-6-18)39-27(22)31-23(17)16-32(40(35)36)13-14-38-21-11-7-19(8-12-21)28(34)37-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,30,33)(H,35,36)/p-1
InChIKeySKUHWDCDILMSNI-UHFFFAOYSA-M
XLogP4.02
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66664015) is 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is CCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCOc1ccc(C(=O)OC)cc1)S(=O)[O-].
What is the InChIKey of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is SKUHWDCDILMSNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28FN3O7S/c1-4-17-15-22-24(26(33)30-2)25(18-5-9-20(29)10-6-18)39-27(22)31-23(17)16-32(40(35)36)13-14-38-21-11-7-19(8-12-21)28(34)37-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,30,33)(H,35,36)/p-1.
What are the key properties of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 568.60 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-fluorophenyl)-6-[[2-(4-methoxycarbonylphenoxy)ethyl-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66664015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).