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

C27H25F2N5O5S — CID 86290748

IUPACmethyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate
SMILESCOC(=O)CNCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C27H25F2N5O5S/c1-15-3-5-17(28)20(11-15)34-27(37)33-19-6-4-16(12-18(19)29)39-22-7-8-31-21-13-23(40-25(21)22)26(36)32-10-9-30-14-24(35)38-2/h3-8,11-13,30H,9-10,14H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyJPMRQZPGRKLGGS-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.81
Rot. Bonds10

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

methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate (PubChem CID 86290748) has the molecular formula C27H25F2N5O5S and a molecular weight of 569.59 g/mol. Its IUPAC name is methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate
PubChem CID86290748
Molecular FormulaC27H25F2N5O5S
Molecular Weight569.59 g/mol
Exact Mass569.15
IUPAC Namemethyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate
SMILESCOC(=O)CNCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C27H25F2N5O5S/c1-15-3-5-17(28)20(11-15)34-27(37)33-19-6-4-16(12-18(19)29)39-22-7-8-31-21-13-23(40-25(21)22)26(36)32-10-9-30-14-24(35)38-2/h3-8,11-13,30H,9-10,14H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyJPMRQZPGRKLGGS-UHFFFAOYSA-N
XLogP4.81
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate?
The IUPAC name of methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate (CID 86290748) is methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate.
What is the SMILES notation for methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate?
The canonical SMILES for methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate is COC(=O)CNCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1.
What is the InChIKey of methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate?
The InChIKey is JPMRQZPGRKLGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O5S/c1-15-3-5-17(28)20(11-15)34-27(37)33-19-6-4-16(12-18(19)29)39-22-7-8-31-21-13-23(40-25(21)22)26(36)32-10-9-30-14-24(35)38-2/h3-8,11-13,30H,9-10,14H2,1-2H3,(H,32,36)(H2,33,34,37).
What are the key properties of methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate?
methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate has a molecular weight of 569.59 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate is sourced from PubChem (CID 86290748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).