N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide

C15H14ClN5O3S — CID 23857745

IUPACN-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
SMILESCn1c(=O)c2[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C15H14ClN5O3S/c1-20-12-11(13(23)21(2)15(20)24)18-14(19-12)25-7-10(22)17-9-5-3-8(16)4-6-9/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyHWJXEZWVSGMRAC-UHFFFAOYSA-N
MW379.83 g/mol
LogP1.34
Rot. Bonds4

About N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide (PubChem CID 23857745) has the molecular formula C15H14ClN5O3S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
PubChem CID23857745
Molecular FormulaC15H14ClN5O3S
Molecular Weight379.83 g/mol
Exact Mass379.05
IUPAC NameN-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
SMILESCn1c(=O)c2[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C15H14ClN5O3S/c1-20-12-11(13(23)21(2)15(20)24)18-14(19-12)25-7-10(22)17-9-5-3-8(16)4-6-9/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyHWJXEZWVSGMRAC-UHFFFAOYSA-N
XLogP1.34
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 155813296
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
N-(4-chlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 26844286
N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135429234
8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 165004518
N-(4-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773906
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998218
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide (CID 23857745) is N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide is Cn1c(=O)c2[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc2n(C)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The InChIKey is HWJXEZWVSGMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3S/c1-20-12-11(13(23)21(2)15(20)24)18-14(19-12)25-7-10(22)17-9-5-3-8(16)4-6-9/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19).
What are the key properties of N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide has a molecular weight of 379.83 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 23857745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).