3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H9ClN2O2S2 — CID 43525509

IUPAC3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C13H9ClN2O2S2/c1-18-10-3-2-7(14)6-9(10)16-12(17)11-8(4-5-20-11)15-13(16)19/h2-6H,1H3,(H,15,19)
InChIKeyGFAGERISZGQVMH-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.77
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 43525509) has the molecular formula C13H9ClN2O2S2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID43525509
Molecular FormulaC13H9ClN2O2S2
Molecular Weight324.81 g/mol
Exact Mass323.98
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C13H9ClN2O2S2/c1-18-10-3-2-7(14)6-9(10)16-12(17)11-8(4-5-20-11)15-13(16)19/h2-6H,1H3,(H,15,19)
InChIKeyGFAGERISZGQVMH-UHFFFAOYSA-N
XLogP3.77
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43396194
3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065303
3-(2-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525599
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4620997
1-(5-chloro-2-methoxyphenyl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112598854
3-(5-chloro-2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 43995729
3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide
CID 107809207
N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 3708357
6-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203073
3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 61472712
5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 43525509) is 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(Cl)cc1-n1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GFAGERISZGQVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S2/c1-18-10-3-2-7(14)6-9(10)16-12(17)11-8(4-5-20-11)15-13(16)19/h2-6H,1H3,(H,15,19).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 324.81 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 43525509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).