(2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

C20H25N5O3S — CID 1086721

IUPAC(2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1
InChIInChI=1S/C20H25N5O3S/c1-10-8-11(2)14(12(3)9-10)21-17(26)13(4)29-19-22-16-15(23(19)5)18(27)25(7)20(28)24(16)6/h8-9,13H,1-7H3,(H,21,26)/t13-/m0/s1
InChIKeyXIEKSQZXNHRIGY-ZDUSSCGKSA-N
MW415.52 g/mol
LogP2.02
Rot. Bonds4

About (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 1086721) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID1086721
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name(2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1
InChIInChI=1S/C20H25N5O3S/c1-10-8-11(2)14(12(3)9-10)21-17(26)13(4)29-19-22-16-15(23(19)5)18(27)25(7)20(28)24(16)6/h8-9,13H,1-7H3,(H,21,26)/t13-/m0/s1
InChIKeyXIEKSQZXNHRIGY-ZDUSSCGKSA-N
XLogP2.02
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide with MolForge

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Related Compounds

2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 42980726
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 16531959
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648698
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 44641049
2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 171692142
(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 864861
(2R)-2-pyridin-2-ylsulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 674012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (CID 1086721) is (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1.
What is the InChIKey of (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is XIEKSQZXNHRIGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-10-8-11(2)14(12(3)9-10)21-17(26)13(4)29-19-22-16-15(23(19)5)18(27)25(7)20(28)24(16)6/h8-9,13H,1-7H3,(H,21,26)/t13-/m0/s1.
What are the key properties of (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 415.52 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 1086721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).