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

C28H26F2N4O5S — CID 86290273

IUPACethyl 4-[[7-[3-fluoro-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)c(F)c3)c2s1
InChIInChI=1S/C28H26F2N4O5S/c1-3-38-25(35)5-4-11-32-27(36)24-15-22-26(40-24)23(10-12-31-22)39-17-7-9-20(19(30)14-17)33-28(37)34-21-13-16(2)6-8-18(21)29/h6-10,12-15H,3-5,11H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyIKVZCSGUEDRZOZ-UHFFFAOYSA-N
MW568.60 g/mol
LogP6.39
Rot. Bonds10

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

ethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate (PubChem CID 86290273) has the molecular formula C28H26F2N4O5S and a molecular weight of 568.60 g/mol. Its IUPAC name is ethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate
PubChem CID86290273
Molecular FormulaC28H26F2N4O5S
Molecular Weight568.60 g/mol
Exact Mass568.16
IUPAC Nameethyl 4-[[7-[3-fluoro-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)c(F)c3)c2s1
InChIInChI=1S/C28H26F2N4O5S/c1-3-38-25(35)5-4-11-32-27(36)24-15-22-26(40-24)23(10-12-31-22)39-17-7-9-20(19(30)14-17)33-28(37)34-21-13-16(2)6-8-18(21)29/h6-10,12-15H,3-5,11H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyIKVZCSGUEDRZOZ-UHFFFAOYSA-N
XLogP6.39
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.39
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-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate (CID 86290273) is ethyl 4-[[7-[3-fluoro-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-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[7-[3-fluoro-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)c(F)c3)c2s1.
What is the InChIKey of ethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
The InChIKey is IKVZCSGUEDRZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O5S/c1-3-38-25(35)5-4-11-32-27(36)24-15-22-26(40-24)23(10-12-31-22)39-17-7-9-20(19(30)14-17)33-28(37)34-21-13-16(2)6-8-18(21)29/h6-10,12-15H,3-5,11H2,1-2H3,(H,32,36)(H2,33,34,37).
What are the key properties of ethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate?
ethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate has a molecular weight of 568.60 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 86290273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).