2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

C18H19N3O2S — CID 4801638

IUPAC2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCCc1cc2c(NC(Cc3ccccc3)C(=O)O)nc(C)nc2s1
InChIInChI=1S/C18H19N3O2S/c1-3-13-10-14-16(19-11(2)20-17(14)24-13)21-15(18(22)23)9-12-7-5-4-6-8-12/h4-8,10,15H,3,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyVXRLJDNQIOOMIC-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.67
Rot. Bonds6

About 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 4801638) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID4801638
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCCc1cc2c(NC(Cc3ccccc3)C(=O)O)nc(C)nc2s1
InChIInChI=1S/C18H19N3O2S/c1-3-13-10-14-16(19-11(2)20-17(14)24-13)21-15(18(22)23)9-12-7-5-4-6-8-12/h4-8,10,15H,3,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyVXRLJDNQIOOMIC-UHFFFAOYSA-N
XLogP3.67
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 4801638) is 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is CCc1cc2c(NC(Cc3ccccc3)C(=O)O)nc(C)nc2s1.
What is the InChIKey of 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is VXRLJDNQIOOMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-13-10-14-16(19-11(2)20-17(14)24-13)21-15(18(22)23)9-12-7-5-4-6-8-12/h4-8,10,15H,3,9H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 341.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 4801638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).