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

C17H17N3O2S — CID 769461

IUPAC(2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCCc1cc2c(N[C@@H](Cc3ccccc3)C(=O)O)ncnc2s1
InChIInChI=1S/C17H17N3O2S/c1-2-12-9-13-15(18-10-19-16(13)23-12)20-14(17(21)22)8-11-6-4-3-5-7-11/h3-7,9-10,14H,2,8H2,1H3,(H,21,22)(H,18,19,20)/t14-/m0/s1
InChIKeyJKCVGZRZNDGRMG-AWEZNQCLSA-N
MW327.41 g/mol
LogP3.36
Rot. Bonds6

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

(2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 769461) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID769461
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCCc1cc2c(N[C@@H](Cc3ccccc3)C(=O)O)ncnc2s1
InChIInChI=1S/C17H17N3O2S/c1-2-12-9-13-15(18-10-19-16(13)23-12)20-14(17(21)22)8-11-6-4-3-5-7-11/h3-7,9-10,14H,2,8H2,1H3,(H,21,22)(H,18,19,20)/t14-/m0/s1
InChIKeyJKCVGZRZNDGRMG-AWEZNQCLSA-N
XLogP3.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 769461) is (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is CCc1cc2c(N[C@@H](Cc3ccccc3)C(=O)O)ncnc2s1.
What is the InChIKey of (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is JKCVGZRZNDGRMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-12-9-13-15(18-10-19-16(13)23-12)20-14(17(21)22)8-11-6-4-3-5-7-11/h3-7,9-10,14H,2,8H2,1H3,(H,21,22)(H,18,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 327.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 769461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).