3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

C19H16N4OS — CID 7162129

IUPAC3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCc2ccccn2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C19H16N4OS/c1-2-11-23-18(24)17-16(14-8-3-4-9-15(14)21-17)22-19(23)25-12-13-7-5-6-10-20-13/h2-10,21H,1,11-12H2
InChIKeyCXDFGCDSDWYBPS-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.75
Rot. Bonds5

About 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7162129) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7162129
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCc2ccccn2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C19H16N4OS/c1-2-11-23-18(24)17-16(14-8-3-4-9-15(14)21-17)22-19(23)25-12-13-7-5-6-10-20-13/h2-10,21H,1,11-12H2
InChIKeyCXDFGCDSDWYBPS-UHFFFAOYSA-N
XLogP3.75
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 27396599
2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate
CID 7501750
2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501730
2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501734
N-(2,4-dimethylphenyl)-2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501709
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 41479953
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501664
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7162129) is 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is C=CCn1c(SCc2ccccn2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is CXDFGCDSDWYBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-2-11-23-18(24)17-16(14-8-3-4-9-15(14)21-17)22-19(23)25-12-13-7-5-6-10-20-13/h2-10,21H,1,11-12H2.
What are the key properties of 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 348.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7162129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).