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

C28H27F2N5O5S — CID 86290665

IUPACmethyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
SMILESCOC(=O)CNCCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C28H27F2N5O5S/c1-16-4-6-18(29)21(12-16)35-28(38)34-20-7-5-17(13-19(20)30)40-23-8-11-32-22-14-24(41-26(22)23)27(37)33-10-3-9-31-15-25(36)39-2/h4-8,11-14,31H,3,9-10,15H2,1-2H3,(H,33,37)(H2,34,35,38)
InChIKeyUFRGYRZAPMGFPZ-UHFFFAOYSA-N
MW583.62 g/mol
LogP5.20
Rot. Bonds11

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

methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (PubChem CID 86290665) has the molecular formula C28H27F2N5O5S and a molecular weight of 583.62 g/mol. Its IUPAC name is methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
PubChem CID86290665
Molecular FormulaC28H27F2N5O5S
Molecular Weight583.62 g/mol
Exact Mass583.17
IUPAC Namemethyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
SMILESCOC(=O)CNCCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C28H27F2N5O5S/c1-16-4-6-18(29)21(12-16)35-28(38)34-20-7-5-17(13-19(20)30)40-23-8-11-32-22-14-24(41-26(22)23)27(37)33-10-3-9-31-15-25(36)39-2/h4-8,11-14,31H,3,9-10,15H2,1-2H3,(H,33,37)(H2,34,35,38)
InChIKeyUFRGYRZAPMGFPZ-UHFFFAOYSA-N
XLogP5.20
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 55.20
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-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The IUPAC name of methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (CID 86290665) is methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate.
What is the SMILES notation for methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The canonical SMILES for methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate is COC(=O)CNCCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1.
What is the InChIKey of methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The InChIKey is UFRGYRZAPMGFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O5S/c1-16-4-6-18(29)21(12-16)35-28(38)34-20-7-5-17(13-19(20)30)40-23-8-11-32-22-14-24(41-26(22)23)27(37)33-10-3-9-31-15-25(36)39-2/h4-8,11-14,31H,3,9-10,15H2,1-2H3,(H,33,37)(H2,34,35,38).
What are the key properties of methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate has a molecular weight of 583.62 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate is sourced from PubChem (CID 86290665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).