N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C18H21N5O4S — CID 7287643

IUPACN-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCOc1ccccc1CNC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2n1C
InChIInChI=1S/C18H21N5O4S/c1-21-15-14(16(25)23(3)18(26)22(15)2)20-17(21)28-10-13(24)19-9-11-7-5-6-8-12(11)27-4/h5-8H,9-10H2,1-4H3,(H,19,24)
InChIKeyRAEYBGVLFMXZJK-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.39
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 7287643) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID7287643
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCOc1ccccc1CNC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2n1C
InChIInChI=1S/C18H21N5O4S/c1-21-15-14(16(25)23(3)18(26)22(15)2)20-17(21)28-10-13(24)19-9-11-7-5-6-8-12(11)27-4/h5-8H,9-10H2,1-4H3,(H,19,24)
InChIKeyRAEYBGVLFMXZJK-UHFFFAOYSA-N
XLogP0.39
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841761
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843128
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
N-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 16510383
N-[(2-methoxyphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813184
2-(2-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7697455
N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841666

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 7287643) is N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is COc1ccccc1CNC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2n1C.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is RAEYBGVLFMXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-21-15-14(16(25)23(3)18(26)22(15)2)20-17(21)28-10-13(24)19-9-11-7-5-6-8-12(11)27-4/h5-8H,9-10H2,1-4H3,(H,19,24).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 403.46 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 7287643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).