ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate

C23H24FN3O4S — CID 20969166

IUPACethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)CC1
InChIInChI=1S/C23H24FN3O4S/c1-3-31-23(30)16-7-9-26(10-8-16)22(29)19-14(2)18-20(32-19)25-13-27(21(18)28)12-15-5-4-6-17(24)11-15/h4-6,11,13,16H,3,7-10,12H2,1-2H3
InChIKeySCXHTZCDDYURTI-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.37
Rot. Bonds5

About ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate (PubChem CID 20969166) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
PubChem CID20969166
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Nameethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)CC1
InChIInChI=1S/C23H24FN3O4S/c1-3-31-23(30)16-7-9-26(10-8-16)22(29)19-14(2)18-20(32-19)25-13-27(21(18)28)12-15-5-4-6-17(24)11-15/h4-6,11,13,16H,3,7-10,12H2,1-2H3
InChIKeySCXHTZCDDYURTI-UHFFFAOYSA-N
XLogP3.37
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 23989927
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
3-[(3-fluorophenyl)methyl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5173991
ethyl 1-[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039602
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 6618596
ethyl 3-[(2-bromo-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 134011607
ethyl 1-[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
CID 5144922
ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986456

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate (CID 20969166) is ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)CC1.
What is the InChIKey of ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is SCXHTZCDDYURTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-3-31-23(30)16-7-9-26(10-8-16)22(29)19-14(2)18-20(32-19)25-13-27(21(18)28)12-15-5-4-6-17(24)11-15/h4-6,11,13,16H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20969166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).