N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

C23H20ClN5O5S — CID 1016152

IUPACN-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C23H20ClN5O5S/c1-27-20-19(21(31)28(2)23(27)32)29(10-13-4-3-5-14(24)8-13)22(26-20)35-11-18(30)25-15-6-7-16-17(9-15)34-12-33-16/h3-9H,10-12H2,1-2H3,(H,25,30)
InChIKeyCLVNJCCVUGHTTK-UHFFFAOYSA-N
MW513.96 g/mol
LogP2.59
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (PubChem CID 1016152) has the molecular formula C23H20ClN5O5S and a molecular weight of 513.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
PubChem CID1016152
Molecular FormulaC23H20ClN5O5S
Molecular Weight513.96 g/mol
Exact Mass513.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C23H20ClN5O5S/c1-27-20-19(21(31)28(2)23(27)32)29(10-13-4-3-5-14(24)8-13)22(26-20)35-11-18(30)25-15-6-7-16-17(9-15)34-12-33-16/h3-9H,10-12H2,1-2H3,(H,25,30)
InChIKeyCLVNJCCVUGHTTK-UHFFFAOYSA-N
XLogP2.59
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (CID 1016152) is N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2cccc(Cl)c2)n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The InChIKey is CLVNJCCVUGHTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5S/c1-27-20-19(21(31)28(2)23(27)32)29(10-13-4-3-5-14(24)8-13)22(26-20)35-11-18(30)25-15-6-7-16-17(9-15)34-12-33-16/h3-9H,10-12H2,1-2H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide has a molecular weight of 513.96 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 1016152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).