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

C28H28FN5O5S — CID 86290624

IUPACmethyl 2-[3-[[7-[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)cc3)c2s1
InChIInChI=1S/C28H28FN5O5S/c1-17-4-9-20(29)21(14-17)34-28(37)33-18-5-7-19(8-6-18)39-23-10-13-31-22-15-24(40-26(22)23)27(36)32-12-3-11-30-16-25(35)38-2/h4-10,13-15,30H,3,11-12,16H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyBYDMGYUSZLFTLB-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.06
Rot. Bonds11

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

methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (PubChem CID 86290624) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
PubChem CID86290624
Molecular FormulaC28H28FN5O5S
Molecular Weight565.63 g/mol
Exact Mass565.18
IUPAC Namemethyl 2-[3-[[7-[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)cc3)c2s1
InChIInChI=1S/C28H28FN5O5S/c1-17-4-9-20(29)21(14-17)34-28(37)33-18-5-7-19(8-6-18)39-23-10-13-31-22-15-24(40-26(22)23)27(36)32-12-3-11-30-16-25(35)38-2/h4-10,13-15,30H,3,11-12,16H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyBYDMGYUSZLFTLB-UHFFFAOYSA-N
XLogP5.06
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.06
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-[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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (CID 86290624) is methyl 2-[3-[[7-[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-[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-[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)cc3)c2s1.
What is the InChIKey of methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The InChIKey is BYDMGYUSZLFTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c1-17-4-9-20(29)21(14-17)34-28(37)33-18-5-7-19(8-6-18)39-23-10-13-31-22-15-24(40-26(22)23)27(36)32-12-3-11-30-16-25(35)38-2/h4-10,13-15,30H,3,11-12,16H2,1-2H3,(H,32,36)(H2,33,34,37).
What are the key properties of methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate has a molecular weight of 565.63 g/mol, XLogP of 5.06, 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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate is sourced from PubChem (CID 86290624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).