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

C29H25N5O6S — CID 57490800

IUPACmethyl 4-cyano-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(OCc3sc(C(=O)OC)cc3C#N)c2C#N)o1
InChIInChI=1S/C29H25N5O6S/c1-3-38-26-16-32-27(40-26)21-13-23(18-4-6-20(7-5-18)34-8-10-37-11-9-34)33-28(22(21)15-31)39-17-25-19(14-30)12-24(41-25)29(35)36-2/h4-7,12-13,16H,3,8-11,17H2,1-2H3
InChIKeyONSRHMAZFOTWOV-UHFFFAOYSA-N
MW571.62 g/mol
LogP4.81
Rot. Bonds9

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

methyl 4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 57490800) has the molecular formula C29H25N5O6S and a molecular weight of 571.62 g/mol. Its IUPAC name is methyl 4-cyano-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 4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
PubChem CID57490800
Molecular FormulaC29H25N5O6S
Molecular Weight571.62 g/mol
Exact Mass571.15
IUPAC Namemethyl 4-cyano-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(OCc3sc(C(=O)OC)cc3C#N)c2C#N)o1
InChIInChI=1S/C29H25N5O6S/c1-3-38-26-16-32-27(40-26)21-13-23(18-4-6-20(7-5-18)34-8-10-37-11-9-34)33-28(22(21)15-31)39-17-25-19(14-30)12-24(41-25)29(35)36-2/h4-7,12-13,16H,3,8-11,17H2,1-2H3
InChIKeyONSRHMAZFOTWOV-UHFFFAOYSA-N
XLogP4.81
TPSA143.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-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 4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (CID 57490800) is methyl 4-cyano-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 4-cyano-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 4-cyano-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(OCc3sc(C(=O)OC)cc3C#N)c2C#N)o1.
What is the InChIKey of methyl 4-cyano-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 ONSRHMAZFOTWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O6S/c1-3-38-26-16-32-27(40-26)21-13-23(18-4-6-20(7-5-18)34-8-10-37-11-9-34)33-28(22(21)15-31)39-17-25-19(14-30)12-24(41-25)29(35)36-2/h4-7,12-13,16H,3,8-11,17H2,1-2H3.
What are the key properties of methyl 4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
methyl 4-cyano-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 571.62 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-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 57490800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).