6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one

C21H18N4O2S2 — CID 1316394

IUPAC6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H18N4O2S2/c1-2-11-24-18(22)12-19(26)23-21(24)28-13-20(27)25-14-7-3-5-9-16(14)29-17-10-6-4-8-15(17)25/h2-10,12H,1,11,13,22H2
InChIKeyQGJCRENNOFTVIH-UHFFFAOYSA-N
MW422.54 g/mol
LogP3.93
Rot. Bonds5

About 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one

6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one (PubChem CID 1316394) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one
PubChem CID1316394
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H18N4O2S2/c1-2-11-24-18(22)12-19(26)23-21(24)28-13-20(27)25-14-7-3-5-9-16(14)29-17-10-6-4-8-15(17)25/h2-10,12H,1,11,13,22H2
InChIKeyQGJCRENNOFTVIH-UHFFFAOYSA-N
XLogP3.93
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-oxo-1,3-thiazol-2-yl)phenothiazine-10-carboxamide
CID 135449225
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide
CID 1296709
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2642676
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 71600974
4-Hydroxy-2-(2-oxo-2-phenothiazin-10-yl-ethylsulfanyl)-6-phenyl-pyrimidine-5-carbonitrile
CID 135520808
N-(4-oxo-1,3-thiazolidin-2-ylidene)phenothiazine-10-carboxamide
CID 135399084
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 135519923
2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1129344
N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-10H-phenothiazine-10-carboxamide
CID 135456876
3-Phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one
CID 2485026
6-Amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1-phenylpyrimidin-4-one
CID 7162147
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-phenothiazin-10-ylpropanamide
CID 2425682

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one?
The IUPAC name of 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one (CID 1316394) is 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one is C=CCn1c(N)cc(=O)nc1SCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one?
The InChIKey is QGJCRENNOFTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-2-11-24-18(22)12-19(26)23-21(24)28-13-20(27)25-14-7-3-5-9-16(14)29-17-10-6-4-8-15(17)25/h2-10,12H,1,11,13,22H2.
What are the key properties of 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one?
6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one has a molecular weight of 422.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 1316394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).