4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid

C18H16N4O3S — CID 2796110

IUPAC4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C18H16N4O3S/c23-14(6-7-15(24)25)19-8-9-20-17-16-13(12-4-2-1-3-5-12)10-26-18(16)22-11-21-17/h1-7,10-11H,8-9H2,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyZLMWHZCEYXFTGF-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.53
Rot. Bonds7

About 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid

4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid (PubChem CID 2796110) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid
PubChem CID2796110
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C18H16N4O3S/c23-14(6-7-15(24)25)19-8-9-20-17-16-13(12-4-2-1-3-5-12)10-26-18(16)22-11-21-17/h1-7,10-11H,8-9H2,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyZLMWHZCEYXFTGF-UHFFFAOYSA-N
XLogP2.53
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 46443926
methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 4963724
5-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 28849745
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358
5-phenyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 3151763
1-[4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60503068
2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 4076019
5-(4-methylphenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 705842
4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2424566
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
4-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 3151032
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid (CID 2796110) is 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid is O=C(O)C=CC(=O)NCCNc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid?
The InChIKey is ZLMWHZCEYXFTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-14(6-7-15(24)25)19-8-9-20-17-16-13(12-4-2-1-3-5-12)10-26-18(16)22-11-21-17/h1-7,10-11H,8-9H2,(H,19,23)(H,24,25)(H,20,21,22).
What are the key properties of 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid?
4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid has a molecular weight of 368.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid is sourced from PubChem (CID 2796110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).