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

C19H24N4OS — CID 7501730

IUPAC2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCCN(CC)CC)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C19H24N4OS/c1-4-11-23-18(24)17-16(14-9-7-8-10-15(14)20-17)21-19(23)25-13-12-22(5-2)6-3/h4,7-10,20H,1,5-6,11-13H2,2-3H3
InChIKeyGEOIAJJEOCJXHF-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.50
Rot. Bonds8

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

2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501730) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7501730
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCCN(CC)CC)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C19H24N4OS/c1-4-11-23-18(24)17-16(14-9-7-8-10-15(14)20-17)21-19(23)25-13-12-22(5-2)6-3/h4,7-10,20H,1,5-6,11-13H2,2-3H3
InChIKeyGEOIAJJEOCJXHF-UHFFFAOYSA-N
XLogP3.50
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate
CID 7501750
2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501734
2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 27396599
3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7162129
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
N-(2,4-dimethylphenyl)-2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501709
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
3-[2-(diethylamino)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 15054195
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
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 16817146

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one (CID 7501730) is 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one is C=CCn1c(SCCN(CC)CC)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is GEOIAJJEOCJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-4-11-23-18(24)17-16(14-9-7-8-10-15(14)20-17)21-19(23)25-13-12-22(5-2)6-3/h4,7-10,20H,1,5-6,11-13H2,2-3H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 356.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).