2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H21ClN2O5S — CID 23411531

IUPAC2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2ncn(CCCOc3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C20H21ClN2O5S/c1-13-16-18(29-17(13)20(25)28-11-10-26-2)22-12-23(19(16)24)8-3-9-27-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyLCDMQSPJWXBNPM-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.69
Rot. Bonds9

About 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23411531) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23411531
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2ncn(CCCOc3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C20H21ClN2O5S/c1-13-16-18(29-17(13)20(25)28-11-10-26-2)22-12-23(19(16)24)8-3-9-27-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyLCDMQSPJWXBNPM-UHFFFAOYSA-N
XLogP3.69
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411586
2-phenylethyl 3-[2-(4-chlorophenoxy)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411439
2-phenoxyethyl 3-[3-(4-ethylphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411567
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40828625
2-phenoxyethyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411548
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
2-phenoxyethyl 3-(2-butoxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410837
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 27163729
2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44640290
2-phenoxyethyl 3-[2-(3-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862471
2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 20999160

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23411531) is 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2ncn(CCCOc3ccc(Cl)cc3)c(=O)c2c1C.
What is the InChIKey of 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LCDMQSPJWXBNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-13-16-18(29-17(13)20(25)28-11-10-26-2)22-12-23(19(16)24)8-3-9-27-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23411531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).