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

C14H12N4O3S — CID 24679869

IUPAC1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNc2ncnc3ccsc23)cc1
InChIInChI=1S/C14H12N4O3S/c19-12(9-1-3-10(4-2-9)18(20)21)7-15-14-13-11(5-6-22-13)16-8-17-14/h1-6,8,12,19H,7H2,(H,15,16,17)
InChIKeyIXGRZSIQGRILLQ-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.74
Rot. Bonds5

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

1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol (PubChem CID 24679869) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol
PubChem CID24679869
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNc2ncnc3ccsc23)cc1
InChIInChI=1S/C14H12N4O3S/c19-12(9-1-3-10(4-2-9)18(20)21)7-15-14-13-11(5-6-22-13)16-8-17-14/h1-6,8,12,19H,7H2,(H,15,16,17)
InChIKeyIXGRZSIQGRILLQ-UHFFFAOYSA-N
XLogP2.74
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.74
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

2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 51112819
(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
CID 9280965
(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 9280950
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
3-methyl-4-(thieno[3,2-d]pyrimidin-4-ylamino)butan-1-ol
CID 66108387
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
4-nitro-N'-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)benzohydrazide
CID 46661780
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
CID 115344857
N-[2-(1,3-thiazol-2-yl)propyl]thieno[3,2-d]pyrimidin-4-amine
CID 104577253
(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol
CID 6991040
N-pent-4-ynylthieno[3,2-d]pyrimidin-4-amine
CID 103704438
N-(2-chloro-3-methoxypropyl)thieno[3,2-d]pyrimidin-4-amine
CID 65027338

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol?
The IUPAC name of 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol (CID 24679869) is 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol?
The canonical SMILES for 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol is O=[N+]([O-])c1ccc(C(O)CNc2ncnc3ccsc23)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol?
The InChIKey is IXGRZSIQGRILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-12(9-1-3-10(4-2-9)18(20)21)7-15-14-13-11(5-6-22-13)16-8-17-14/h1-6,8,12,19H,7H2,(H,15,16,17).
What are the key properties of 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol?
1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol has a molecular weight of 316.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol is sourced from PubChem (CID 24679869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).