ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate

C23H19N3O4S2 — CID 24529986

IUPACethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C23H19N3O4S2/c1-2-30-20(28)10-7-15-5-8-16(9-6-15)25-19(27)12-26-14-24-22-21(23(26)29)17(13-32-22)18-4-3-11-31-18/h3-11,13-14H,2,12H2,1H3,(H,25,27)/b10-7+
InChIKeyXNLHFSHWJVOJMW-JXMROGBWSA-N
MW465.56 g/mol
LogP4.40
Rot. Bonds7

About ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 24529986) has the molecular formula C23H19N3O4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate
PubChem CID24529986
Molecular FormulaC23H19N3O4S2
Molecular Weight465.56 g/mol
Exact Mass465.08
IUPAC Nameethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C23H19N3O4S2/c1-2-30-20(28)10-7-15-5-8-16(9-6-15)25-19(27)12-26-14-24-22-21(23(26)29)17(13-32-22)18-4-3-11-31-18/h3-11,13-14H,2,12H2,1H3,(H,25,27)/b10-7+
InChIKeyXNLHFSHWJVOJMW-JXMROGBWSA-N
XLogP4.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,5-dichlorophenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55450729
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55371710
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(phenylcarbamoyl)acetamide
CID 53497696
ethyl (E)-3-[4-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl]prop-2-enoate
CID 24569687
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
N-(1H-indazol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55517371
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 26954496
N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55613603
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 52719526
N-(2-chlorophenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 30266765
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate (CID 24529986) is ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is XNLHFSHWJVOJMW-JXMROGBWSA-N. The full InChI is InChI=1S/C23H19N3O4S2/c1-2-30-20(28)10-7-15-5-8-16(9-6-15)25-19(27)12-26-14-24-22-21(23(26)29)17(13-32-22)18-4-3-11-31-18/h3-11,13-14H,2,12H2,1H3,(H,25,27)/b10-7+.
What are the key properties of ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 465.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 24529986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).