(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

C18H19N3O2S2 — CID 155514893

IUPAC(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1-c1ccc(SC)cc1
InChIInChI=1S/C18H19N3O2S2/c1-4-13-14(11-5-7-12(24-3)8-6-11)15-16(21-10(2)18(22)23)19-9-20-17(15)25-13/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21)/t10-/m0/s1
InChIKeyGFULCKBEUTVRBV-JTQLQIEISA-N
MW373.50 g/mol
LogP4.53
Rot. Bonds6

About (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 155514893) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID155514893
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1-c1ccc(SC)cc1
InChIInChI=1S/C18H19N3O2S2/c1-4-13-14(11-5-7-12(24-3)8-6-11)15-16(21-10(2)18(22)23)19-9-20-17(15)25-13/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21)/t10-/m0/s1
InChIKeyGFULCKBEUTVRBV-JTQLQIEISA-N
XLogP4.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 155514893) is (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is CCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1-c1ccc(SC)cc1.
What is the InChIKey of (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is GFULCKBEUTVRBV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-4-13-14(11-5-7-12(24-3)8-6-11)15-16(21-10(2)18(22)23)19-9-20-17(15)25-13/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 373.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 155514893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).