3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one

C20H22N4O2S — CID 135795894

IUPAC3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
SMILESC=CCSc1nc(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n1CC
InChIInChI=1S/C20H22N4O2S/c1-3-11-27-20-23-18(25)15(19(26)24(20)4-2)17-16-13(9-10-21-17)12-7-5-6-8-14(12)22-16/h3,5-8,17,21-22,25H,1,4,9-11H2,2H3
InChIKeyWIVSOTHFVMCVPA-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.96
Rot. Bonds5

About 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one

3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one (PubChem CID 135795894) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
PubChem CID135795894
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
SMILESC=CCSc1nc(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n1CC
InChIInChI=1S/C20H22N4O2S/c1-3-11-27-20-23-18(25)15(19(26)24(20)4-2)17-16-13(9-10-21-17)12-7-5-6-8-14(12)22-16/h3,5-8,17,21-22,25H,1,4,9-11H2,2H3
InChIKeyWIVSOTHFVMCVPA-UHFFFAOYSA-N
XLogP2.96
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 906929
6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4965768
6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
CID 3842424
3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione
CID 67949090
1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 3741940
3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 158422850
1-(4-ethylphenyl)-6-hydroxy-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 1427783
4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one
CID 89035313
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 29098395
1-(4-fluorophenyl)-6-hydroxy-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1425229
1-(4-ethenylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 121486176
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one (CID 135795894) is 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one is C=CCSc1nc(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n1CC.
What is the InChIKey of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
The InChIKey is WIVSOTHFVMCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-11-27-20-23-18(25)15(19(26)24(20)4-2)17-16-13(9-10-21-17)12-7-5-6-8-14(12)22-16/h3,5-8,17,21-22,25H,1,4,9-11H2,2H3.
What are the key properties of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one is sourced from PubChem (CID 135795894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).