3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

C23H20N2O6S — CID 86290371

IUPAC3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCCO)sc23)c1
InChIInChI=1S/C23H20N2O6S/c1-14-7-11-29-20(14)22(27)25-15-4-2-5-16(12-15)31-18-6-8-24-17-13-19(32-21(17)18)23(28)30-10-3-9-26/h2,4-8,11-13,26H,3,9-10H2,1H3,(H,25,27)
InChIKeyGQJQBSYNAYJCMF-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.78
Rot. Bonds8

About 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 86290371) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID86290371
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCCO)sc23)c1
InChIInChI=1S/C23H20N2O6S/c1-14-7-11-29-20(14)22(27)25-15-4-2-5-16(12-15)31-18-6-8-24-17-13-19(32-21(17)18)23(28)30-10-3-9-26/h2,4-8,11-13,26H,3,9-10H2,1H3,(H,25,27)
InChIKeyGQJQBSYNAYJCMF-UHFFFAOYSA-N
XLogP4.78
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
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 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 86290371) is 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCCO)sc23)c1.
What is the InChIKey of 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is GQJQBSYNAYJCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-14-7-11-29-20(14)22(27)25-15-4-2-5-16(12-15)31-18-6-8-24-17-13-19(32-21(17)18)23(28)30-10-3-9-26/h2,4-8,11-13,26H,3,9-10H2,1H3,(H,25,27).
What are the key properties of 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 86290371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).