(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol

C20H15FN4O3S — CID 9280965

IUPAC(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)CNc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C20H15FN4O3S/c21-14-5-1-12(2-6-14)16-10-29-20-18(16)19(23-11-24-20)22-9-17(26)13-3-7-15(8-4-13)25(27)28/h1-8,10-11,17,26H,9H2,(H,22,23,24)/t17-/m1/s1
InChIKeyKPQAKUDRCGKVEB-QGZVFWFLSA-N
MW410.43 g/mol
LogP4.55
Rot. Bonds6

About (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol

(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol (PubChem CID 9280965) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
PubChem CID9280965
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)CNc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C20H15FN4O3S/c21-14-5-1-12(2-6-14)16-10-29-20-18(16)19(23-11-24-20)22-9-17(26)13-3-7-15(8-4-13)25(27)28/h1-8,10-11,17,26H,9H2,(H,22,23,24)/t17-/m1/s1
InChIKeyKPQAKUDRCGKVEB-QGZVFWFLSA-N
XLogP4.55
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769
1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol
CID 24679869
5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59794248
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358
methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748
(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 9280950
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 51112819
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
2-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-3-(furan-2-yl)propan-1-ol
CID 42889942
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
(2R)-1-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 9310899
N-cyclopropyl-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9025411

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol (CID 9280965) is (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc([C@H](O)CNc2ncnc3scc(-c4ccc(F)cc4)c23)cc1.
What is the InChIKey of (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol?
The InChIKey is KPQAKUDRCGKVEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15FN4O3S/c21-14-5-1-12(2-6-14)16-10-29-20-18(16)19(23-11-24-20)22-9-17(26)13-3-7-15(8-4-13)25(27)28/h1-8,10-11,17,26H,9H2,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol?
(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol has a molecular weight of 410.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 9280965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).