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

C14H11ClFN3OS — CID 91646549

IUPAC1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
SMILESOC(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)
InChIKeyQGSGHQFVMFTHEL-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.63
Rot. Bonds4

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

1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol (PubChem CID 91646549) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
PubChem CID91646549
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
SMILESOC(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)
InChIKeyQGSGHQFVMFTHEL-UHFFFAOYSA-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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Related Compounds

1-Phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
CID 3894843
N-[2-(4-chlorophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2808613
(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 59322699
3-[[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 1610886
N'-[(4-chlorobenzyl)oxy]-N-thieno[2,3-d]pyrimidin-4-yliminoformamide
CID 5707180
(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 127024865
[4-[4-(Benzylamino)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027073
[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027086
2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-phenylethanol
CID 4796330
n-(4-Chlorobenzyl)thieno[2,3-d]pyrimidin-4-amine
CID 2475079
N'-[(3-chlorobenzyl)oxy]-N-thieno[2,3-d]pyrimidin-4-yliminoformamide
CID 5707187
N'-[(2,4-dichlorobenzyl)oxy]-N-thieno[2,3-d]pyrimidin-4-yliminoformamide
CID 5707189

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol (CID 91646549) is 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol is OC(CNc1ncnc2sccc12)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
The InChIKey is QGSGHQFVMFTHEL-UHFFFAOYSA-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).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?
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 1-(4-chloro-3-fluorophenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol is sourced from PubChem (CID 91646549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).