methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate

C28H26N4O6S — CID 57490694

IUPACmethyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)OC)s3)c2C#N)o1
InChIInChI=1S/C28H26N4O6S/c1-3-36-25-16-30-26(38-25)21-14-23(18-4-6-19(7-5-18)32-10-12-35-13-11-32)31-27(22(21)15-29)37-17-20-8-9-24(39-20)28(33)34-2/h4-9,14,16H,3,10-13,17H2,1-2H3
InChIKeyIHJJHXIYIXIAEP-UHFFFAOYSA-N
MW546.61 g/mol
LogP4.94
Rot. Bonds9

About methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate

methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 57490694) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
PubChem CID57490694
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Namemethyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)OC)s3)c2C#N)o1
InChIInChI=1S/C28H26N4O6S/c1-3-36-25-16-30-26(38-25)21-14-23(18-4-6-19(7-5-18)32-10-12-35-13-11-32)31-27(22(21)15-29)37-17-20-8-9-24(39-20)28(33)34-2/h4-9,14,16H,3,10-13,17H2,1-2H3
InChIKeyIHJJHXIYIXIAEP-UHFFFAOYSA-N
XLogP4.94
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (CID 57490694) is methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is CCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)OC)s3)c2C#N)o1.
What is the InChIKey of methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is IHJJHXIYIXIAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-3-36-25-16-30-26(38-25)21-14-23(18-4-6-19(7-5-18)32-10-12-35-13-11-32)31-27(22(21)15-29)37-17-20-8-9-24(39-20)28(33)34-2/h4-9,14,16H,3,10-13,17H2,1-2H3.
What are the key properties of methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 546.61 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 57490694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).