tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate

C20H19NO4S — CID 25029337

IUPACtert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1csc(/C=C2/Oc3ccccc3NC2=O)c1
InChIInChI=1S/C20H19NO4S/c1-20(2,3)25-18(22)9-8-13-10-14(26-12-13)11-17-19(23)21-15-6-4-5-7-16(15)24-17/h4-12H,1-3H3,(H,21,23)/b9-8+,17-11+
InChIKeyWYAWQUDSXPGNOW-WRFVMNGSSA-N
MW369.44 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate

tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate (PubChem CID 25029337) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate
PubChem CID25029337
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nametert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1csc(/C=C2/Oc3ccccc3NC2=O)c1
InChIInChI=1S/C20H19NO4S/c1-20(2,3)25-18(22)9-8-13-10-14(26-12-13)11-17-19(23)21-15-6-4-5-7-16(15)24-17/h4-12H,1-3H3,(H,21,23)/b9-8+,17-11+
InChIKeyWYAWQUDSXPGNOW-WRFVMNGSSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate (CID 25029337) is tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1csc(/C=C2/Oc3ccccc3NC2=O)c1.
What is the InChIKey of tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate?
The InChIKey is WYAWQUDSXPGNOW-WRFVMNGSSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-20(2,3)25-18(22)9-8-13-10-14(26-12-13)11-17-19(23)21-15-6-4-5-7-16(15)24-17/h4-12H,1-3H3,(H,21,23)/b9-8+,17-11+.
What are the key properties of tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate?
tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate is sourced from PubChem (CID 25029337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).