(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol

C15H14F3N3O2S — CID 30282603

IUPAC(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol
SMILESCc1ccc([C@@](O)(CCNc2ncnc3sccc23)C(F)(F)F)o1
InChIInChI=1S/C15H14F3N3O2S/c1-9-2-3-11(23-9)14(22,15(16,17)18)5-6-19-12-10-4-7-24-13(10)21-8-20-12/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyBRSQESRMDJKMKE-AWEZNQCLSA-N
MW357.36 g/mol
LogP3.84
Rot. Bonds5

About (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol

(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol (PubChem CID 30282603) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol
PubChem CID30282603
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol
SMILESCc1ccc([C@@](O)(CCNc2ncnc3sccc23)C(F)(F)F)o1
InChIInChI=1S/C15H14F3N3O2S/c1-9-2-3-11(23-9)14(22,15(16,17)18)5-6-19-12-10-4-7-24-13(10)21-8-20-12/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyBRSQESRMDJKMKE-AWEZNQCLSA-N
XLogP3.84
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol (CID 30282603) is (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol is Cc1ccc([C@@](O)(CCNc2ncnc3sccc23)C(F)(F)F)o1.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
The InChIKey is BRSQESRMDJKMKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-9-2-3-11(23-9)14(22,15(16,17)18)5-6-19-12-10-4-7-24-13(10)21-8-20-12/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol has a molecular weight of 357.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)butan-2-ol is sourced from PubChem (CID 30282603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).