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

C14H11N3O3S2 — CID 135600166

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H11N3O3S2/c1-21-13-8(3-2-5-15-13)14(19)20-7-10-16-9-4-6-22-11(9)12(18)17-10/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyPDEBENJKBJWVLZ-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.46
Rot. Bonds4

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 135600166) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID135600166
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H11N3O3S2/c1-21-13-8(3-2-5-15-13)14(19)20-7-10-16-9-4-6-22-11(9)12(18)17-10/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyPDEBENJKBJWVLZ-UHFFFAOYSA-N
XLogP2.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 135600166) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is PDEBENJKBJWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c1-21-13-8(3-2-5-15-13)14(19)20-7-10-16-9-4-6-22-11(9)12(18)17-10/h2-6H,7H2,1H3,(H,16,17,18).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 135600166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).