8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione

C23H20ClN5O3S — CID 41080166

IUPAC8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H20ClN5O3S/c1-26-20-19(21(31)27(2)23(26)32)28(22(24)25-20)12-18(30)29-15-10-6-7-11-17(15)33-13-16(29)14-8-4-3-5-9-14/h3-11,16H,12-13H2,1-2H3/t16-/m1/s1
InChIKeyYVKGJAQBGZKZEK-MRXNPFEDSA-N
MW481.97 g/mol
LogP2.97
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione (PubChem CID 41080166) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione
PubChem CID41080166
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H20ClN5O3S/c1-26-20-19(21(31)27(2)23(26)32)28(22(24)25-20)12-18(30)29-15-10-6-7-11-17(15)33-13-16(29)14-8-4-3-5-9-14/h3-11,16H,12-13H2,1-2H3/t16-/m1/s1
InChIKeyYVKGJAQBGZKZEK-MRXNPFEDSA-N
XLogP2.97
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione with MolForge

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Related Compounds

8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24665435
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 24602141
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
CID 8785331
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529008
5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
CID 30798426
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione (CID 41080166) is 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione?
The InChIKey is YVKGJAQBGZKZEK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-26-20-19(21(31)27(2)23(26)32)28(22(24)25-20)12-18(30)29-15-10-6-7-11-17(15)33-13-16(29)14-8-4-3-5-9-14/h3-11,16H,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione has a molecular weight of 481.97 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 41080166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).