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

C31H32FN5O7S — CID 86290626

IUPACmethyl 2-[3-[[7-[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)cc3)c2s1)CC(=O)OC
InChIInChI=1S/C31H32FN5O7S/c1-19-5-10-22(32)23(15-19)36-31(41)35-20-6-8-21(9-7-20)44-25-11-13-33-24-16-26(45-29(24)25)30(40)34-12-4-14-37(17-27(38)42-2)18-28(39)43-3/h5-11,13,15-16H,4,12,14,17-18H2,1-3H3,(H,34,40)(H2,35,36,41)
InChIKeyWSHIGLALBLRQGR-UHFFFAOYSA-N
MW637.69 g/mol
LogP4.95
Rot. Bonds13

About methyl 2-[3-[[7-[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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 86290626) has the molecular formula C31H32FN5O7S and a molecular weight of 637.69 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]propyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID86290626
Molecular FormulaC31H32FN5O7S
Molecular Weight637.69 g/mol
Exact Mass637.20
IUPAC Namemethyl 2-[3-[[7-[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)cc3)c2s1)CC(=O)OC
InChIInChI=1S/C31H32FN5O7S/c1-19-5-10-22(32)23(15-19)36-31(41)35-20-6-8-21(9-7-20)44-25-11-13-33-24-16-26(45-29(24)25)30(40)34-12-4-14-37(17-27(38)42-2)18-28(39)43-3/h5-11,13,15-16H,4,12,14,17-18H2,1-3H3,(H,34,40)(H2,35,36,41)
InChIKeyWSHIGLALBLRQGR-UHFFFAOYSA-N
XLogP4.95
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.69
LogP ≤ 54.95
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-[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-[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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 86290626) is methyl 2-[3-[[7-[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-[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-[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)cc3)c2s1)CC(=O)OC.
What is the InChIKey of methyl 2-[3-[[7-[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 WSHIGLALBLRQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O7S/c1-19-5-10-22(32)23(15-19)36-31(41)35-20-6-8-21(9-7-20)44-25-11-13-33-24-16-26(45-29(24)25)30(40)34-12-4-14-37(17-27(38)42-2)18-28(39)43-3/h5-11,13,15-16H,4,12,14,17-18H2,1-3H3,(H,34,40)(H2,35,36,41).
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]propyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[3-[[7-[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 637.69 g/mol, XLogP of 4.95, 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-[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 86290626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).