7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one

C12H7ClN2O3S — CID 129279546

IUPAC7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(Cl)cc2cc3c(=O)[nH]c(=S)nc-3oc12
InChIInChI=1S/C12H7ClN2O3S/c1-17-8-4-6(13)2-5-3-7-10(16)14-12(19)15-11(7)18-9(5)8/h2-4H,1H3,(H,14,16,19)
InChIKeyWJDNVBTXKZURCY-UHFFFAOYSA-N
MW294.72 g/mol
LogP3.01
Rot. Bonds1

About 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one

7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one (PubChem CID 129279546) has the molecular formula C12H7ClN2O3S and a molecular weight of 294.72 g/mol. Its IUPAC name is 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one
PubChem CID129279546
Molecular FormulaC12H7ClN2O3S
Molecular Weight294.72 g/mol
Exact Mass293.99
IUPAC Name7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(Cl)cc2cc3c(=O)[nH]c(=S)nc-3oc12
InChIInChI=1S/C12H7ClN2O3S/c1-17-8-4-6(13)2-5-3-7-10(16)14-12(19)15-11(7)18-9(5)8/h2-4H,1H3,(H,14,16,19)
InChIKeyWJDNVBTXKZURCY-UHFFFAOYSA-N
XLogP3.01
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one (CID 129279546) is 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one is COc1cc(Cl)cc2cc3c(=O)[nH]c(=S)nc-3oc12.
What is the InChIKey of 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
The InChIKey is WJDNVBTXKZURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3S/c1-17-8-4-6(13)2-5-3-7-10(16)14-12(19)15-11(7)18-9(5)8/h2-4H,1H3,(H,14,16,19).
What are the key properties of 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one has a molecular weight of 294.72 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129279546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).