2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol

C16H16N4O3S — CID 51112819

IUPAC2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
SMILESCCc1cc2c(NCC(O)c3ccc([N+](=O)[O-])cc3)ncnc2s1
InChIInChI=1S/C16H16N4O3S/c1-2-12-7-13-15(18-9-19-16(13)24-12)17-8-14(21)10-3-5-11(6-4-10)20(22)23/h3-7,9,14,21H,2,8H2,1H3,(H,17,18,19)
InChIKeyGSFHDASKEYCSJJ-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.31
Rot. Bonds6

About 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol

2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol (PubChem CID 51112819) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
PubChem CID51112819
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
SMILESCCc1cc2c(NCC(O)c3ccc([N+](=O)[O-])cc3)ncnc2s1
InChIInChI=1S/C16H16N4O3S/c1-2-12-7-13-15(18-9-19-16(13)24-12)17-8-14(21)10-3-5-11(6-4-10)20(22)23/h3-7,9,14,21H,2,8H2,1H3,(H,17,18,19)
InChIKeyGSFHDASKEYCSJJ-UHFFFAOYSA-N
XLogP3.31
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.31
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

(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 9280950
(1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31540328
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 6957125
1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol
CID 24679869
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
CID 9280965
6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 96996408
3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061014
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 31539204
N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 146096742
2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide
CID 96997209

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol (CID 51112819) is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol is CCc1cc2c(NCC(O)c3ccc([N+](=O)[O-])cc3)ncnc2s1.
What is the InChIKey of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
The InChIKey is GSFHDASKEYCSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-12-7-13-15(18-9-19-16(13)24-12)17-8-14(21)10-3-5-11(6-4-10)20(22)23/h3-7,9,14,21H,2,8H2,1H3,(H,17,18,19).
What are the key properties of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol has a molecular weight of 344.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 51112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).