3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one

C26H23N3O3S2 — CID 5199801

IUPAC3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
SMILESCOCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O3S2/c1-32-16-8-15-28-25(31)18-9-2-3-10-19(18)27-26(28)33-17-24(30)29-20-11-4-6-13-22(20)34-23-14-7-5-12-21(23)29/h2-7,9-14H,8,15-17H2,1H3
InChIKeyVEFQOBOCZUELBD-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.35
Rot. Bonds7

About 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one

3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one (PubChem CID 5199801) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
PubChem CID5199801
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
SMILESCOCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O3S2/c1-32-16-8-15-28-25(31)18-9-2-3-10-19(18)27-26(28)33-17-24(30)29-20-11-4-6-13-22(20)34-23-14-7-5-12-21(23)29/h2-7,9-14H,8,15-17H2,1H3
InChIKeyVEFQOBOCZUELBD-UHFFFAOYSA-N
XLogP5.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 2624307
3-(3-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
N'-[2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 7803373
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7455931
N,N-dicyclohexyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3181435
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369
N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803359
N'-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2610566

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one (CID 5199801) is 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one is COCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one?
The InChIKey is VEFQOBOCZUELBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-32-16-8-15-28-25(31)18-9-2-3-10-19(18)27-26(28)33-17-24(30)29-20-11-4-6-13-22(20)34-23-14-7-5-12-21(23)29/h2-7,9-14H,8,15-17H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one?
3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one has a molecular weight of 489.62 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 5199801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).