(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C21H21FN2O3S — CID 2126230

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1sc2nc(COC(=O)C3(c4cccc(F)c4)CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21FN2O3S/c1-12-13(2)28-19-17(12)18(25)23-16(24-19)11-27-20(26)21(8-3-4-9-21)14-6-5-7-15(22)10-14/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,23,24,25)
InChIKeyNNDHWNWXCDBEEM-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.30
Rot. Bonds4

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2126230) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2126230
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1sc2nc(COC(=O)C3(c4cccc(F)c4)CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21FN2O3S/c1-12-13(2)28-19-17(12)18(25)23-16(24-19)11-27-20(26)21(8-3-4-9-21)14-6-5-7-15(22)10-14/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,23,24,25)
InChIKeyNNDHWNWXCDBEEM-UHFFFAOYSA-N
XLogP4.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
[3-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxy-2-oxopropyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3976420
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 18268596
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526162
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2085151
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
2-[[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55805198
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 2104170
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839251
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 2126230) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate is Cc1sc2nc(COC(=O)C3(c4cccc(F)c4)CCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is NNDHWNWXCDBEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-12-13(2)28-19-17(12)18(25)23-16(24-19)11-27-20(26)21(8-3-4-9-21)14-6-5-7-15(22)10-14/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,23,24,25).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2126230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).