(4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C23H19FN2O3S — CID 5252593

IUPAC(4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19FN2O3S/c1-3-15-7-9-18(10-8-15)29-23(28)20-14(2)19-21(30-20)25-13-26(22(19)27)12-16-5-4-6-17(24)11-16/h4-11,13H,3,12H2,1-2H3
InChIKeyNOYAXVCGWFMRLF-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.74
Rot. Bonds5

About (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

(4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 5252593) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID5252593
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name(4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19FN2O3S/c1-3-15-7-9-18(10-8-15)29-23(28)20-14(2)19-21(30-20)25-13-26(22(19)27)12-16-5-4-6-17(24)11-16/h4-11,13H,3,12H2,1-2H3
InChIKeyNOYAXVCGWFMRLF-UHFFFAOYSA-N
XLogP4.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxy-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709188
3-Allyl-5-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 709192
3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2077545
3,5-Dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester
CID 4596010
4-Fluorophenyl 3-(3-fluorobenzyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 4644806
4-Bromophenyl 3-ethyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 16188479
3-Methylphenyl 3-ethyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 16188480
4-(Butoxycarbonyl)phenyl 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4644802
4-Propoxyphenyl 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4644807
(4-Ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4644809
(4-Butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4644812
N-(4-methoxybenzyl)-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017918

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 5252593) is (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1.
What is the InChIKey of (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NOYAXVCGWFMRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-3-15-7-9-18(10-8-15)29-23(28)20-14(2)19-21(30-20)25-13-26(22(19)27)12-16-5-4-6-17(24)11-16/h4-11,13H,3,12H2,1-2H3.
What are the key properties of (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 5252593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).