8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one

C12H8N2O3S — CID 129279520

IUPAC8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2cc3c(=O)[nH]c(=S)nc-3oc2c1
InChIInChI=1S/C12H8N2O3S/c1-16-7-3-2-6-4-8-10(15)13-12(18)14-11(8)17-9(6)5-7/h2-5H,1H3,(H,13,15,18)
InChIKeyKHBDLOZOJHRJHM-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.36
Rot. Bonds1

About 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one

8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one (PubChem CID 129279520) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one
PubChem CID129279520
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2cc3c(=O)[nH]c(=S)nc-3oc2c1
InChIInChI=1S/C12H8N2O3S/c1-16-7-3-2-6-4-8-10(15)13-12(18)14-11(8)17-9(6)5-7/h2-5H,1H3,(H,13,15,18)
InChIKeyKHBDLOZOJHRJHM-UHFFFAOYSA-N
XLogP2.36
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.36
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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Related Compounds

6,8-dimethoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one
CID 129279523
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 22423891
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
7-methoxy-3-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)chromen-2-one
CID 142841547
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
6-methoxy-3-(5-propyl-1,3,4-oxadiazol-2-yl)-1H-quinolin-2-one
CID 139658811
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
7-methoxy-2-oxochromene-3-carbaldehyde
CID 10420437
7-methoxy-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904219
5-methyl-7-phenyl-2-sulfanylidenepyrano[2,3-d]pyrimidin-4-one
CID 2305660

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one (CID 129279520) is 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one is COc1ccc2cc3c(=O)[nH]c(=S)nc-3oc2c1.
What is the InChIKey of 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
The InChIKey is KHBDLOZOJHRJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-16-7-3-2-6-4-8-10(15)13-12(18)14-11(8)17-9(6)5-7/h2-5H,1H3,(H,13,15,18).
What are the key properties of 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one?
8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one has a molecular weight of 260.27 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-sulfanylidenechromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129279520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).