methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate

C26H26N4O6S — CID 86290414

IUPACmethyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
SMILESCOC(=O)CNCCCNC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1
InChIInChI=1S/C26H26N4O6S/c1-16-8-12-35-23(16)26(33)30-17-5-3-6-18(13-17)36-20-7-11-28-19-14-21(37-24(19)20)25(32)29-10-4-9-27-15-22(31)34-2/h3,5-8,11-14,27H,4,9-10,15H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyVXGJPDGYGAAYHW-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.12
Rot. Bonds11

About methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate

methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (PubChem CID 86290414) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
PubChem CID86290414
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Namemethyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
SMILESCOC(=O)CNCCCNC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1
InChIInChI=1S/C26H26N4O6S/c1-16-8-12-35-23(16)26(33)30-17-5-3-6-18(13-17)36-20-7-11-28-19-14-21(37-24(19)20)25(32)29-10-4-9-27-15-22(31)34-2/h3,5-8,11-14,27H,4,9-10,15H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyVXGJPDGYGAAYHW-UHFFFAOYSA-N
XLogP4.12
TPSA131.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The IUPAC name of methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate (CID 86290414) is methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate.
What is the SMILES notation for methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The canonical SMILES for methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate is COC(=O)CNCCCNC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1.
What is the InChIKey of methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
The InChIKey is VXGJPDGYGAAYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c1-16-8-12-35-23(16)26(33)30-17-5-3-6-18(13-17)36-20-7-11-28-19-14-21(37-24(19)20)25(32)29-10-4-9-27-15-22(31)34-2/h3,5-8,11-14,27H,4,9-10,15H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate?
methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate has a molecular weight of 522.58 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate is sourced from PubChem (CID 86290414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).