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

C28H27FN4O5S — CID 86290461

IUPACmethyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
SMILESCOC(=O)CNCCCNC(=O)c1cc2nccc(Oc3cccc(C(=O)Nc4cc(C)ccc4F)c3)c2s1
InChIInChI=1S/C28H27FN4O5S/c1-17-7-8-20(29)21(13-17)33-27(35)18-5-3-6-19(14-18)38-23-9-12-31-22-15-24(39-26(22)23)28(36)32-11-4-10-30-16-25(34)37-2/h3,5-9,12-15,30H,4,10-11,16H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyVMQYFQOHJRPJGJ-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.67
Rot. Bonds11

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

methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (PubChem CID 86290461) has the molecular formula C28H27FN4O5S and a molecular weight of 550.61 g/mol. Its IUPAC name is methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
PubChem CID86290461
Molecular FormulaC28H27FN4O5S
Molecular Weight550.61 g/mol
Exact Mass550.17
IUPAC Namemethyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
SMILESCOC(=O)CNCCCNC(=O)c1cc2nccc(Oc3cccc(C(=O)Nc4cc(C)ccc4F)c3)c2s1
InChIInChI=1S/C28H27FN4O5S/c1-17-7-8-20(29)21(13-17)33-27(35)18-5-3-6-19(14-18)38-23-9-12-31-22-15-24(39-26(22)23)28(36)32-11-4-10-30-16-25(34)37-2/h3,5-9,12-15,30H,4,10-11,16H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyVMQYFQOHJRPJGJ-UHFFFAOYSA-N
XLogP4.67
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
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-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The IUPAC name of methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (CID 86290461) is methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate.
What is the SMILES notation for methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The canonical SMILES for methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate is COC(=O)CNCCCNC(=O)c1cc2nccc(Oc3cccc(C(=O)Nc4cc(C)ccc4F)c3)c2s1.
What is the InChIKey of methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The InChIKey is VMQYFQOHJRPJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5S/c1-17-7-8-20(29)21(13-17)33-27(35)18-5-3-6-19(14-18)38-23-9-12-31-22-15-24(39-26(22)23)28(36)32-11-4-10-30-16-25(34)37-2/h3,5-9,12-15,30H,4,10-11,16H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate has a molecular weight of 550.61 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate is sourced from PubChem (CID 86290461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).