(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate

C13H8ClN3O3S — CID 135746074

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C13H8ClN3O3S/c14-9-2-1-7(5-15-9)13(19)20-6-10-16-8-3-4-21-11(8)12(18)17-10/h1-5H,6H2,(H,16,17,18)
InChIKeyFKGATNROAKKHDT-UHFFFAOYSA-N
MW321.75 g/mol
LogP2.39
Rot. Bonds3

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate (PubChem CID 135746074) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate
PubChem CID135746074
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C13H8ClN3O3S/c14-9-2-1-7(5-15-9)13(19)20-6-10-16-8-3-4-21-11(8)12(18)17-10/h1-5H,6H2,(H,16,17,18)
InChIKeyFKGATNROAKKHDT-UHFFFAOYSA-N
XLogP2.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
2-[(Pyridin-3-ylcarbonyl)amino]ethyl thiophene-2-carboxylate
CID 649732
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2365381
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 2-chloropyridine-3-carboxylate
CID 2119757
Methyl 3-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate
CID 2169547
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2365509
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2636053
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 6-chloropyridine-3-carboxylate
CID 24978738
{[3-(Ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2680704
{4-oxo-1H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 135600166

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate (CID 135746074) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate is O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(Cl)nc1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate?
The InChIKey is FKGATNROAKKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-9-2-1-7(5-15-9)13(19)20-6-10-16-8-3-4-21-11(8)12(18)17-10/h1-5H,6H2,(H,16,17,18).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 6-chloropyridine-3-carboxylate has a molecular weight of 321.75 g/mol, XLogP of 2.39, 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 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 135746074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).