1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C13H10ClN3O3S — CID 11566023

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(O)c(=O)n2Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10ClN3O3S/c1-7-6-21-12-10(7)11(18)17(20)13(19)16(12)5-8-2-3-9(14)15-4-8/h2-4,6,20H,5H2,1H3
InChIKeyMWPXAEAPTOQIOZ-UHFFFAOYSA-N
MW323.76 g/mol
LogP1.87
Rot. Bonds2

About 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione

1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 11566023) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID11566023
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(O)c(=O)n2Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10ClN3O3S/c1-7-6-21-12-10(7)11(18)17(20)13(19)16(12)5-8-2-3-9(14)15-4-8/h2-4,6,20H,5H2,1H3
InChIKeyMWPXAEAPTOQIOZ-UHFFFAOYSA-N
XLogP1.87
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 11566023) is 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione is Cc1csc2c1c(=O)n(O)c(=O)n2Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MWPXAEAPTOQIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-7-6-21-12-10(7)11(18)17(20)13(19)16(12)5-8-2-3-9(14)15-4-8/h2-4,6,20H,5H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 323.76 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11566023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).