(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide

C14H12ClN5OS — CID 41063647

IUPAC(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H12ClN5OS/c1-8(13(21)20-10-5-3-2-4-9(10)15)22-14-11-12(17-6-16-11)18-7-19-14/h2-8H,1H3,(H,20,21)(H,16,17,18,19)/t8-/m0/s1
InChIKeyWIIGWXMRCKOZBL-QMMMGPOBSA-N
MW333.80 g/mol
LogP3.13
Rot. Bonds4

About (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide

(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide (PubChem CID 41063647) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
PubChem CID41063647
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC Name(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H12ClN5OS/c1-8(13(21)20-10-5-3-2-4-9(10)15)22-14-11-12(17-6-16-11)18-7-19-14/h2-8H,1H3,(H,20,21)(H,16,17,18,19)/t8-/m0/s1
InChIKeyWIIGWXMRCKOZBL-QMMMGPOBSA-N
XLogP3.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081
N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 23101869
(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 124566871
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19059021
(2S)-N-(2,3-dichlorophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2429534
N-(2-chlorophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4207303
N-(2,5-dichlorophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 42968881
(2R)-N-(2-chlorophenyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropanamide
CID 40792477
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
1-phenyl-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62253975

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide (CID 41063647) is (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide is C[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The InChIKey is WIIGWXMRCKOZBL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c1-8(13(21)20-10-5-3-2-4-9(10)15)22-14-11-12(17-6-16-11)18-7-19-14/h2-8H,1H3,(H,20,21)(H,16,17,18,19)/t8-/m0/s1.
What are the key properties of (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide has a molecular weight of 333.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 41063647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).