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

C22H18N2O6S — CID 86290372

IUPAC2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCO)sc23)c1
InChIInChI=1S/C22H18N2O6S/c1-13-6-9-28-19(13)21(26)24-14-3-2-4-15(11-14)30-17-5-7-23-16-12-18(31-20(16)17)22(27)29-10-8-25/h2-7,9,11-12,25H,8,10H2,1H3,(H,24,26)
InChIKeyMZJNSSBBQVBDAI-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.39
Rot. Bonds7

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

2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 86290372) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID86290372
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCO)sc23)c1
InChIInChI=1S/C22H18N2O6S/c1-13-6-9-28-19(13)21(26)24-14-3-2-4-15(11-14)30-17-5-7-23-16-12-18(31-20(16)17)22(27)29-10-8-25/h2-7,9,11-12,25H,8,10H2,1H3,(H,24,26)
InChIKeyMZJNSSBBQVBDAI-UHFFFAOYSA-N
XLogP4.39
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 86290372) is 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCO)sc23)c1.
What is the InChIKey of 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is MZJNSSBBQVBDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-13-6-9-28-19(13)21(26)24-14-3-2-4-15(11-14)30-17-5-7-23-16-12-18(31-20(16)17)22(27)29-10-8-25/h2-7,9,11-12,25H,8,10H2,1H3,(H,24,26).
What are the key properties of 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 86290372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).