N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide

C19H20ClN5O4S — CID 136903346

IUPACN-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C[C@H]2CCCO2)cc1Cl
InChIInChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(7-13(14)20)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27)/t12-/m1/s1
InChIKeyJUQKEVQNVCSXTM-GFCCVEGCSA-N
MW449.92 g/mol
LogP2.69
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide (PubChem CID 136903346) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide
PubChem CID136903346
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C[C@H]2CCCO2)cc1Cl
InChIInChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(7-13(14)20)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27)/t12-/m1/s1
InChIKeyJUQKEVQNVCSXTM-GFCCVEGCSA-N
XLogP2.69
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide
CID 135645488
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-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 50770990
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4513073
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51174340
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide (CID 136903346) is N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C[C@H]2CCCO2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide?
The InChIKey is JUQKEVQNVCSXTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(7-13(14)20)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27)/t12-/m1/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide has a molecular weight of 449.92 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[[6-oxo-9-[[(2R)-oxolan-2-yl]methyl]-1H-purin-8-yl]sulfanyl]acetamide is sourced from PubChem (CID 136903346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).