methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate

C19H21NO5S — CID 2717686

IUPACmethyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate
SMILESCCOc1ccc(C2=C(N3CCOCC3)S/C(=C\C(=O)OC)C2=O)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-14-6-4-13(5-7-14)17-18(22)15(12-16(21)23-2)26-19(17)20-8-10-24-11-9-20/h4-7,12H,3,8-11H2,1-2H3/b15-12-
InChIKeyDFQXXQOOKLJFPC-QINSGFPZSA-N
MW375.45 g/mol
LogP2.46
Rot. Bonds5

About methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate

methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate (PubChem CID 2717686) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate
PubChem CID2717686
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate
SMILESCCOc1ccc(C2=C(N3CCOCC3)S/C(=C\C(=O)OC)C2=O)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-14-6-4-13(5-7-14)17-18(22)15(12-16(21)23-2)26-19(17)20-8-10-24-11-9-20/h4-7,12H,3,8-11H2,1-2H3/b15-12-
InChIKeyDFQXXQOOKLJFPC-QINSGFPZSA-N
XLogP2.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate (CID 2717686) is methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate is CCOc1ccc(C2=C(N3CCOCC3)S/C(=C\C(=O)OC)C2=O)cc1.
What is the InChIKey of methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate?
The InChIKey is DFQXXQOOKLJFPC-QINSGFPZSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-25-14-6-4-13(5-7-14)17-18(22)15(12-16(21)23-2)26-19(17)20-8-10-24-11-9-20/h4-7,12H,3,8-11H2,1-2H3/b15-12-.
What are the key properties of methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate?
methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate has a molecular weight of 375.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[4-(4-ethoxyphenyl)-5-morpholin-4-yl-3-oxothiophen-2-ylidene]acetate is sourced from PubChem (CID 2717686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).