ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C24H20FN3O4S — CID 3629720

IUPACethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C
InChIInChI=1S/C24H20FN3O4S/c1-3-32-24(31)17-9-4-5-10-18(17)27-21(29)20-14(2)19-22(33-20)26-13-28(23(19)30)12-15-7-6-8-16(25)11-15/h4-11,13H,3,12H2,1-2H3,(H,27,29)
InChIKeyCUVWUGLTUYEPFF-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 3629720) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID3629720
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Nameethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C
InChIInChI=1S/C24H20FN3O4S/c1-3-32-24(31)17-9-4-5-10-18(17)27-21(29)20-14(2)19-22(33-20)26-13-28(23(19)30)12-15-7-6-8-16(25)11-15/h4-11,13H,3,12H2,1-2H3,(H,27,29)
InChIKeyCUVWUGLTUYEPFF-UHFFFAOYSA-N
XLogP4.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-(anilinocarbonyl)-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1496173
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
Ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105201
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2419487
Ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2431073
Ethyl 4-{[(3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 16017947
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(4-fluorobenzamido)benzoate
CID 16027441
Ethyl 3-{[(2-fluorophenyl)carbamoyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 1078243
Ethyl 3-{[(3,5-dimethylphenyl)carbamoyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 1689018
Ethyl 2-{3-ethyl-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-amido}benzoate
CID 15991117
Methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105026
Methyl 2-(2-{[3-(butan-2-YL)-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-2-YL]sulfanyl}acetamido)benzoate
CID 4524573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 3629720) is ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is CUVWUGLTUYEPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-3-32-24(31)17-9-4-5-10-18(17)27-21(29)20-14(2)19-22(33-20)26-13-28(23(19)30)12-15-7-6-8-16(25)11-15/h4-11,13H,3,12H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 3629720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).