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

C22H19N3O3S2 — CID 42978553

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3cccnc3Sc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H19N3O3S2/c1-12-14(3)29-21-17(12)19(26)24-18(25-21)13(2)28-22(27)16-10-7-11-23-20(16)30-15-8-5-4-6-9-15/h4-11,13H,1-3H3,(H,24,25,26)
InChIKeyJYZVTCLOSZPQSD-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.07
Rot. Bonds5

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

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 42978553) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID42978553
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3cccnc3Sc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H19N3O3S2/c1-12-14(3)29-21-17(12)19(26)24-18(25-21)13(2)28-22(27)16-10-7-11-23-20(16)30-15-8-5-4-6-9-15/h4-11,13H,1-3H3,(H,24,25,26)
InChIKeyJYZVTCLOSZPQSD-UHFFFAOYSA-N
XLogP5.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate
CID 16522901
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
CID 154863777
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
CID 16796751
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7587342
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
CID 7530675
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate
CID 166226782
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate (CID 42978553) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate is Cc1sc2nc(C(C)OC(=O)c3cccnc3Sc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is JYZVTCLOSZPQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-12-14(3)29-21-17(12)19(26)24-18(25-21)13(2)28-22(27)16-10-7-11-23-20(16)30-15-8-5-4-6-9-15/h4-11,13H,1-3H3,(H,24,25,26).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 437.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 42978553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).