(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate

C14H12N2O4S — CID 135787482

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c(C)o1
InChIInChI=1S/C14H12N2O4S/c1-7-5-9(8(2)20-7)14(18)19-6-11-15-10-3-4-21-12(10)13(17)16-11/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyPFXPVVGGXGTOFB-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.55
Rot. Bonds3

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 135787482) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
PubChem CID135787482
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c(C)o1
InChIInChI=1S/C14H12N2O4S/c1-7-5-9(8(2)20-7)14(18)19-6-11-15-10-3-4-21-12(10)13(17)16-11/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyPFXPVVGGXGTOFB-UHFFFAOYSA-N
XLogP2.55
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
CID 135787521
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 135690638
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
CID 135600178
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 7535534
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 135690805
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 135680380

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate (CID 135787482) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c(C)o1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is PFXPVVGGXGTOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-7-5-9(8(2)20-7)14(18)19-6-11-15-10-3-4-21-12(10)13(17)16-11/h3-5H,6H2,1-2H3,(H,15,16,17).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 135787482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).