ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate

C18H19N3O4S — CID 69377373

IUPACethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCCc3ccc(OC)cc3)c2c1O
InChIInChI=1S/C18H19N3O4S/c1-3-25-18(23)15-14(22)13-16(20-10-21-17(13)26-15)19-9-8-11-4-6-12(24-2)7-5-11/h4-7,10,22H,3,8-9H2,1-2H3,(H,19,20,21)
InChIKeyRTOQTMOLMPHYIY-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.24
Rot. Bonds7

About ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 69377373) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID69377373
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCCc3ccc(OC)cc3)c2c1O
InChIInChI=1S/C18H19N3O4S/c1-3-25-18(23)15-14(22)13-16(20-10-21-17(13)26-15)19-9-8-11-4-6-12(24-2)7-5-11/h4-7,10,22H,3,8-9H2,1-2H3,(H,19,20,21)
InChIKeyRTOQTMOLMPHYIY-UHFFFAOYSA-N
XLogP3.24
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849980
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 39084874
ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
CID 86604626
N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 98345928
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 134032211
ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2239208
2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28874988
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961
N-[(2R)-1-methoxypropan-2-yl]-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42430333
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 69377373) is ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCCc3ccc(OC)cc3)c2c1O.
What is the InChIKey of ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RTOQTMOLMPHYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-25-18(23)15-14(22)13-16(20-10-21-17(13)26-15)19-9-8-11-4-6-12(24-2)7-5-11/h4-7,10,22H,3,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69377373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).