2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide

C17H18FN5O3S — CID 3178472

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18FN5O3S/c1-4-23-13-14(21(2)17(26)22(3)15(13)25)20-16(23)27-9-12(24)19-11-7-5-10(18)6-8-11/h5-8H,4,9H2,1-3H3,(H,19,24)
InChIKeyYKSOSJKZHONBMY-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.32
Rot. Bonds5

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 3178472) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID3178472
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18FN5O3S/c1-4-23-13-14(21(2)17(26)22(3)15(13)25)20-16(23)27-9-12(24)19-11-7-5-10(18)6-8-11/h5-8H,4,9H2,1-3H3,(H,19,24)
InChIKeyYKSOSJKZHONBMY-UHFFFAOYSA-N
XLogP1.32
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea
CID 164885621
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3178494
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3190057
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide (CID 3178472) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is YKSOSJKZHONBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-4-23-13-14(21(2)17(26)22(3)15(13)25)20-16(23)27-9-12(24)19-11-7-5-10(18)6-8-11/h5-8H,4,9H2,1-3H3,(H,19,24).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3178472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).