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

C31H31F2N5O7S — CID 86290666

IUPACmethyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1)CC(=O)OC
InChIInChI=1S/C31H31F2N5O7S/c1-18-5-7-20(32)23(13-18)37-31(42)36-22-8-6-19(14-21(22)33)45-25-9-11-34-24-15-26(46-29(24)25)30(41)35-10-4-12-38(16-27(39)43-2)17-28(40)44-3/h5-9,11,13-15H,4,10,12,16-17H2,1-3H3,(H,35,41)(H2,36,37,42)
InChIKeySAJGQCIKURPXJS-UHFFFAOYSA-N
MW655.68 g/mol
LogP5.09
Rot. Bonds13

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

methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 86290666) has the molecular formula C31H31F2N5O7S and a molecular weight of 655.68 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]propyl-(2-methoxy-2-oxoethyl)amino]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]propyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID86290666
Molecular FormulaC31H31F2N5O7S
Molecular Weight655.68 g/mol
Exact Mass655.19
IUPAC Namemethyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1)CC(=O)OC
InChIInChI=1S/C31H31F2N5O7S/c1-18-5-7-20(32)23(13-18)37-31(42)36-22-8-6-19(14-21(22)33)45-25-9-11-34-24-15-26(46-29(24)25)30(41)35-10-4-12-38(16-27(39)43-2)17-28(40)44-3/h5-9,11,13-15H,4,10,12,16-17H2,1-3H3,(H,35,41)(H2,36,37,42)
InChIKeySAJGQCIKURPXJS-UHFFFAOYSA-N
XLogP5.09
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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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]propyl-(2-methoxy-2-oxoethyl)amino]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]propyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 86290666) is methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]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]propyl-(2-methoxy-2-oxoethyl)amino]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]propyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1)CC(=O)OC.
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]propyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is SAJGQCIKURPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O7S/c1-18-5-7-20(32)23(13-18)37-31(42)36-22-8-6-19(14-21(22)33)45-25-9-11-34-24-15-26(46-29(24)25)30(41)35-10-4-12-38(16-27(39)43-2)17-28(40)44-3/h5-9,11,13-15H,4,10,12,16-17H2,1-3H3,(H,35,41)(H2,36,37,42).
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]propyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 655.68 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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]propyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 86290666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).