N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

C17H18ClN5O3S — CID 50841664

IUPACN-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCn1c(=O)c2nc(SCCC(=O)Nc3cccc(Cl)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C17H18ClN5O3S/c1-21-14-13(15(25)23(3)17(26)22(14)2)20-16(21)27-8-7-12(24)19-11-6-4-5-10(18)9-11/h4-6,9H,7-8H2,1-3H3,(H,19,24)
InChIKeyIDOMLJSHIZPMRN-UHFFFAOYSA-N
MW407.88 g/mol
LogP1.75
Rot. Bonds5

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

N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (PubChem CID 50841664) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
PubChem CID50841664
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC NameN-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCn1c(=O)c2nc(SCCC(=O)Nc3cccc(Cl)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C17H18ClN5O3S/c1-21-14-13(15(25)23(3)17(26)22(14)2)20-16(21)27-8-7-12(24)19-11-6-4-5-10(18)9-11/h4-6,9H,7-8H2,1-3H3,(H,19,24)
InChIKeyIDOMLJSHIZPMRN-UHFFFAOYSA-N
XLogP1.75
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841666
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
CID 50820818
N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
CID 50841542
N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
N-(3-chlorophenyl)-3-(6-methylpyrimidin-4-yl)sulfanylpropanamide
CID 46304740
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715
N-(3-chlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 26844352
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The IUPAC name of N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (CID 50841664) is N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is Cn1c(=O)c2nc(SCCC(=O)Nc3cccc(Cl)c3)n(C)c2n(C)c1=O.
What is the InChIKey of N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The InChIKey is IDOMLJSHIZPMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-21-14-13(15(25)23(3)17(26)22(14)2)20-16(21)27-8-7-12(24)19-11-6-4-5-10(18)9-11/h4-6,9H,7-8H2,1-3H3,(H,19,24).
What are the key properties of N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide has a molecular weight of 407.88 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is sourced from PubChem (CID 50841664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).