5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C22H16ClN3O2S — CID 136627717

IUPAC5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C(c3ccc(Cl)cc3)=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C22H16ClN3O2S/c1-2-11-26-21(28)17(20(27)25-22(26)29)12-16-15-5-3-4-6-18(15)24-19(16)13-7-9-14(23)10-8-13/h2-10,12,28H,1,11H2,(H,25,27,29)
InChIKeyBVZHWOLYMVQNIX-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.13
Rot. Bonds4

About 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136627717) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136627717
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C(c3ccc(Cl)cc3)=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C22H16ClN3O2S/c1-2-11-26-21(28)17(20(27)25-22(26)29)12-16-15-5-3-4-6-18(15)24-19(16)13-7-9-14(23)10-8-13/h2-10,12,28H,1,11H2,(H,25,27,29)
InChIKeyBVZHWOLYMVQNIX-UHFFFAOYSA-N
XLogP5.13
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3313719
6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
CID 3108427
1-(3-chlorophenyl)-6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884674
5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654225
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420791
5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654304
1-hexyl-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135822357
6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(E)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135651540
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 2034701
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 136627717) is 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(C=C2C(c3ccc(Cl)cc3)=Nc3ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BVZHWOLYMVQNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-2-11-26-21(28)17(20(27)25-22(26)29)12-16-15-5-3-4-6-18(15)24-19(16)13-7-9-14(23)10-8-13/h2-10,12,28H,1,11H2,(H,25,27,29).
What are the key properties of 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 421.91 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136627717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).