1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione

C24H23N5O3S2 — CID 649218

IUPAC1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H23N5O3S2/c1-4-13-28-20-21(26(2)24(32)27(3)22(20)31)25-23(28)33-14-19(30)29-15-9-5-7-11-17(15)34-18-12-8-6-10-16(18)29/h5-12H,4,13-14H2,1-3H3
InChIKeyKVTMCBUZALEHCN-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.77
Rot. Bonds5

About 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione

1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione (PubChem CID 649218) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione
PubChem CID649218
Molecular FormulaC24H23N5O3S2
Molecular Weight493.61 g/mol
Exact Mass493.12
IUPAC Name1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H23N5O3S2/c1-4-13-28-20-21(26(2)24(32)27(3)22(20)31)25-23(28)33-14-19(30)29-15-9-5-7-11-17(15)34-18-12-8-6-10-16(18)29/h5-12H,4,13-14H2,1-3H3
InChIKeyKVTMCBUZALEHCN-UHFFFAOYSA-N
XLogP3.77
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

Promethazine Teoclate
CID 63030
8-(2-Aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 2815019
3-Methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 664502
2-((7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide
CID 1071239
1,3-Dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 3851909
7-(3-(benzo[d]thiazol-2-ylthio)propyl)-3-methyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666552
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[2-(phenylthio)phenyl]acetamide
CID 1250074
N-(2-Piperidin-1-yl-phenyl)-2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 645897
2-(7-Ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 647945
8-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 648699
2-[(1,3-dimethyl-2,6-dioxo-7-propyl-8-purinyl)thio]-N-[2-(1-piperidinyl)phenyl]acetamide
CID 649970
7-[2-(1,3-Benzothiazol-2-ylthio)ethyl]-1,3-dimethyl-8-(3-methyl-1-piperidinyl)purine-2,6-dione
CID 667037

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione (CID 649218) is 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione is CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione?
The InChIKey is KVTMCBUZALEHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c1-4-13-28-20-21(26(2)24(32)27(3)22(20)31)25-23(28)33-14-19(30)29-15-9-5-7-11-17(15)34-18-12-8-6-10-16(18)29/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione?
1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione has a molecular weight of 493.61 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 649218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).