methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate

C16H15N3O2S — CID 4963724

IUPACmethyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C16H15N3O2S/c1-21-13(20)7-8-17-15-14-12(11-5-3-2-4-6-11)9-22-16(14)19-10-18-15/h2-6,9-10H,7-8H2,1H3,(H,17,18,19)
InChIKeyNIPVOYMIICCYOS-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate

methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate (PubChem CID 4963724) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
PubChem CID4963724
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C16H15N3O2S/c1-21-13(20)7-8-17-15-14-12(11-5-3-2-4-6-11)9-22-16(14)19-10-18-15/h2-6,9-10H,7-8H2,1H3,(H,17,18,19)
InChIKeyNIPVOYMIICCYOS-UHFFFAOYSA-N
XLogP3.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
5-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 28849745
4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid
CID 2796110
1-[4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60503068
2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 46443926
2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 4076019
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
5-(4-methylphenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 705842
5-(4-methoxyphenyl)-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347943
5-phenyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 3151763
4-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 3151032

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate (CID 4963724) is methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
The InChIKey is NIPVOYMIICCYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-21-13(20)7-8-17-15-14-12(11-5-3-2-4-6-11)9-22-16(14)19-10-18-15/h2-6,9-10H,7-8H2,1H3,(H,17,18,19).
What are the key properties of methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate has a molecular weight of 313.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 4963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).