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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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).