ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C15H12ClN3O3S — CID 133308024

IUPACethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Oc3cccnc3Cl)c2c1C
InChIInChI=1S/C15H12ClN3O3S/c1-3-21-15(20)11-8(2)10-13(18-7-19-14(10)23-11)22-9-5-4-6-17-12(9)16/h4-7H,3H2,1-2H3
InChIKeyJFLAYMAHVBYEPD-UHFFFAOYSA-N
MW349.80 g/mol
LogP4.02
Rot. Bonds4

About ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133308024) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133308024
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Nameethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Oc3cccnc3Cl)c2c1C
InChIInChI=1S/C15H12ClN3O3S/c1-3-21-15(20)11-8(2)10-13(18-7-19-14(10)23-11)22-9-5-4-6-17-12(9)16/h4-7H,3H2,1-2H3
InChIKeyJFLAYMAHVBYEPD-UHFFFAOYSA-N
XLogP4.02
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
CID 86604626
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 4-amino-2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46693834
methyl 5-methyl-4-(triazolo[4,5-b]pyridin-3-yloxy)thieno[2,3-d]pyrimidine-6-carboxylate
CID 24750981
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133308024) is ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Oc3cccnc3Cl)c2c1C.
What is the InChIKey of ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JFLAYMAHVBYEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-3-21-15(20)11-8(2)10-13(18-7-19-14(10)23-11)22-9-5-4-6-17-12(9)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 349.80 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-3-pyridinyl)oxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133308024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).