N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide

C19H20ClN5O3S — CID 135645488

IUPACN-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2CC2CCCO2)c(Cl)c1
InChIInChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27)
InChIKeyNVUKXGTYJOCEHB-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.99
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide (PubChem CID 135645488) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide
PubChem CID135645488
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2CC2CCCO2)c(Cl)c1
InChIInChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27)
InChIKeyNVUKXGTYJOCEHB-UHFFFAOYSA-N
XLogP2.99
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide
CID 136903346
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071275
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579039
N-(2-chloro-4-methylphenyl)-2-[[7-oxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072073
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 16511230
N-(2-chlorophenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162749
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716252
8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one
CID 136766260
2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135969766
methyl 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 40784451

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide (CID 135645488) is N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2CC2CCCO2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide?
The InChIKey is NVUKXGTYJOCEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide has a molecular weight of 433.92 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide is sourced from PubChem (CID 135645488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).