2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde

C11H10N4O2S — CID 10978270

IUPAC2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde
SMILESC=CCn1c(SC)nc2ncc(C=O)nc2c1=O
InChIInChI=1S/C11H10N4O2S/c1-3-4-15-10(17)8-9(14-11(15)18-2)12-5-7(6-16)13-8/h3,5-6H,1,4H2,2H3
InChIKeyNONXORJGEGMBDI-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.91
Rot. Bonds4

About 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde

2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde (PubChem CID 10978270) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde
PubChem CID10978270
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde
SMILESC=CCn1c(SC)nc2ncc(C=O)nc2c1=O
InChIInChI=1S/C11H10N4O2S/c1-3-4-15-10(17)8-9(14-11(15)18-2)12-5-7(6-16)13-8/h3,5-6H,1,4H2,2H3
InChIKeyNONXORJGEGMBDI-UHFFFAOYSA-N
XLogP0.91
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 135402168
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
6-(4-methylphenyl)-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 132531741
7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3722631
(7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 899410
2,4-diaminopteridine-6-carbaldehyde
CID 3080607
2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
CID 102517224
3-methyl-2H-pyrazolo[3,4-b]pyrazine-5-carbaldehyde
CID 169168327
6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one
CID 118652702
5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine
CID 15578938
2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 133416269
2-methoxy-1,7-bis(prop-2-enyl)purin-6-one
CID 67822586

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde (CID 10978270) is 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde is C=CCn1c(SC)nc2ncc(C=O)nc2c1=O.
What is the InChIKey of 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde?
The InChIKey is NONXORJGEGMBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-3-4-15-10(17)8-9(14-11(15)18-2)12-5-7(6-16)13-8/h3,5-6H,1,4H2,2H3.
What are the key properties of 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde?
2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde has a molecular weight of 262.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde is sourced from PubChem (CID 10978270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).