ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate

C28H27FN4O5S — CID 86290932

IUPACethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C28H27FN4O5S/c1-3-37-25(34)5-4-13-31-27(35)24-16-22-26(39-24)23(12-14-30-22)38-19-9-7-18(8-10-19)32-28(36)33-21-15-17(2)6-11-20(21)29/h6-12,14-16H,3-5,13H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyPLEMEZZZALNBAS-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.25
Rot. Bonds10

About ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate

ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate (PubChem CID 86290932) has the molecular formula C28H27FN4O5S and a molecular weight of 550.61 g/mol. Its IUPAC name is ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate
PubChem CID86290932
Molecular FormulaC28H27FN4O5S
Molecular Weight550.61 g/mol
Exact Mass550.17
IUPAC Nameethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C28H27FN4O5S/c1-3-37-25(34)5-4-13-31-27(35)24-16-22-26(39-24)23(12-14-30-22)38-19-9-7-18(8-10-19)32-28(36)33-21-15-17(2)6-11-20(21)29/h6-12,14-16H,3-5,13H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyPLEMEZZZALNBAS-UHFFFAOYSA-N
XLogP6.25
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate (CID 86290932) is ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1.
What is the InChIKey of ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
The InChIKey is PLEMEZZZALNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5S/c1-3-37-25(34)5-4-13-31-27(35)24-16-22-26(39-24)23(12-14-30-22)38-19-9-7-18(8-10-19)32-28(36)33-21-15-17(2)6-11-20(21)29/h6-12,14-16H,3-5,13H2,1-2H3,(H,31,35)(H2,32,33,36).
What are the key properties of ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate has a molecular weight of 550.61 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 86290932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).