N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

C18H20FN5O4S — CID 50841666

IUPACN-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1F
InChIInChI=1S/C18H20FN5O4S/c1-22-15-14(16(26)24(3)18(27)23(15)2)21-17(22)29-8-7-13(25)20-10-5-6-12(28-4)11(19)9-10/h5-6,9H,7-8H2,1-4H3,(H,20,25)
InChIKeyDYAVPZCKUUYNCJ-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.24
Rot. Bonds6

About N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (PubChem CID 50841666) has the molecular formula C18H20FN5O4S and a molecular weight of 421.45 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
PubChem CID50841666
Molecular FormulaC18H20FN5O4S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1F
InChIInChI=1S/C18H20FN5O4S/c1-22-15-14(16(26)24(3)18(27)23(15)2)21-17(22)29-8-7-13(25)20-10-5-6-12(28-4)11(19)9-10/h5-6,9H,7-8H2,1-4H3,(H,20,25)
InChIKeyDYAVPZCKUUYNCJ-UHFFFAOYSA-N
XLogP1.24
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide with MolForge

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Related Compounds

N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841638
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715
N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841761
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287643
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46921486
N-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 110776473

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (CID 50841666) is N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is COc1ccc(NC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The InChIKey is DYAVPZCKUUYNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S/c1-22-15-14(16(26)24(3)18(27)23(15)2)21-17(22)29-8-7-13(25)20-10-5-6-12(28-4)11(19)9-10/h5-6,9H,7-8H2,1-4H3,(H,20,25).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide has a molecular weight of 421.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is sourced from PubChem (CID 50841666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).