2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H19ClN2O4S — CID 28890372

IUPAC2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCOc2ccccc2)sc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C23H19ClN2O4S/c1-14-19-21(27)25-18(13-15-7-9-16(24)10-8-15)26-22(19)31-20(14)23(28)30-12-11-29-17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,25,26,27)
InChIKeySZZSWIJEUKEGBQ-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.77
Rot. Bonds7

About 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28890372) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28890372
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCOc2ccccc2)sc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C23H19ClN2O4S/c1-14-19-21(27)25-18(13-15-7-9-16(24)10-8-15)26-22(19)31-20(14)23(28)30-12-11-29-17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,25,26,27)
InChIKeySZZSWIJEUKEGBQ-UHFFFAOYSA-N
XLogP4.77
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888275
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
ethyl 2-[(2,4-dichlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9013539
2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24552792

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 28890372) is 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCOc2ccccc2)sc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)c12.
What is the InChIKey of 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SZZSWIJEUKEGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-14-19-21(27)25-18(13-15-7-9-16(24)10-8-15)26-22(19)31-20(14)23(28)30-12-11-29-17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,25,26,27).
What are the key properties of 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.94 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28890372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).