ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H18N4O5S — CID 26471225

IUPACethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2c1C
InChIInChI=1S/C18H18N4O5S/c1-3-27-18(24)15-10(2)14-16(20-9-21-17(14)28-15)19-8-13(23)11-4-6-12(7-5-11)22(25)26/h4-7,9,13,23H,3,8H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyQVQISZVWAQDMDV-CYBMUJFWSA-N
MW402.43 g/mol
LogP3.23
Rot. Bonds7

About ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 26471225) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID26471225
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Nameethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2c1C
InChIInChI=1S/C18H18N4O5S/c1-3-27-18(24)15-10(2)14-16(20-9-21-17(14)28-15)19-8-13(23)11-4-6-12(7-5-11)22(25)26/h4-7,9,13,23H,3,8H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyQVQISZVWAQDMDV-CYBMUJFWSA-N
XLogP3.23
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28695373
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 51112819
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 2536608
4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122059199
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 9280950
ethyl 5-methyl-4-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47075081
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 26471225) is ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2c1C.
What is the InChIKey of ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QVQISZVWAQDMDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-3-27-18(24)15-10(2)14-16(20-9-21-17(14)28-15)19-8-13(23)11-4-6-12(7-5-11)22(25)26/h4-7,9,13,23H,3,8H2,1-2H3,(H,19,20,21)/t13-/m1/s1.
What are the key properties of ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 26471225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).