(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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Related Compounds

CID 647613
CID 647613
CID 155539938
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CID 135340006
CID 135340006
CID 2556904
CID 2556904
CID 2928111
CID 2928111
CID 49788361
CID 49788361
CID 49788492
CID 49788492
CID 49788561
CID 49788561
CID 59322699
CID 59322699
CID 71558906
CID 71558906
CID 89556219
CID 89556219
CID 118734193
CID 118734193

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).