(1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol

C14H11ClFN3OS — CID 99776528

IUPAC(1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
SMILESO[C@H](CNc1ncnc2sccc12)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11ClFN3OS/c15-10-2-1-8(5-11(10)16)12(20)6-17-13-9-3-4-21-14(9)19-7-18-13/h1-5,7,12,20H,6H2,(H,17,18,19)/t12-/m1/s1
InChIKeyQGSGHQFVMFTHEL-GFCCVEGCSA-N
MW323.78 g/mol
LogP3.63
Rot. Bonds4

About (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol

(1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol (PubChem CID 99776528) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
PubChem CID99776528
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name(1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
SMILESO[C@H](CNc1ncnc2sccc12)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11ClFN3OS/c15-10-2-1-8(5-11(10)16)12(20)6-17-13-9-3-4-21-14(9)19-7-18-13/h1-5,7,12,20H,6H2,(H,17,18,19)/t12-/m1/s1
InChIKeyQGSGHQFVMFTHEL-GFCCVEGCSA-N
XLogP3.63
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
The IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol (CID 99776528) is (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol.
What is the SMILES notation for (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
The canonical SMILES for (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol is O[C@H](CNc1ncnc2sccc12)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
The InChIKey is QGSGHQFVMFTHEL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c15-10-2-1-8(5-11(10)16)12(20)6-17-13-9-3-4-21-14(9)19-7-18-13/h1-5,7,12,20H,6H2,(H,17,18,19)/t12-/m1/s1.
What are the key properties of (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
(1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol has a molecular weight of 323.78 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol is sourced from PubChem (CID 99776528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).