(2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C14H18F3N3O2S — CID 111977005

IUPAC(2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCCc1cc2c(N(CCC(F)(F)F)C[C@H](O)CO)ncnc2s1
InChIInChI=1S/C14H18F3N3O2S/c1-2-10-5-11-12(18-8-19-13(11)23-10)20(6-9(22)7-21)4-3-14(15,16)17/h5,8-9,21-22H,2-4,6-7H2,1H3/t9-/m0/s1
InChIKeyICCZYBRZZQMUDK-VIFPVBQESA-N
MW349.38 g/mol
LogP2.37
Rot. Bonds7

About (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111977005) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111977005
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name(2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCCc1cc2c(N(CCC(F)(F)F)C[C@H](O)CO)ncnc2s1
InChIInChI=1S/C14H18F3N3O2S/c1-2-10-5-11-12(18-8-19-13(11)23-10)20(6-9(22)7-21)4-3-14(15,16)17/h5,8-9,21-22H,2-4,6-7H2,1H3/t9-/m0/s1
InChIKeyICCZYBRZZQMUDK-VIFPVBQESA-N
XLogP2.37
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111977005) is (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is CCc1cc2c(N(CCC(F)(F)F)C[C@H](O)CO)ncnc2s1.
What is the InChIKey of (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is ICCZYBRZZQMUDK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-2-10-5-11-12(18-8-19-13(11)23-10)20(6-9(22)7-21)4-3-14(15,16)17/h5,8-9,21-22H,2-4,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 349.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111977005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).