N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

C24H22ClN5O5S — CID 1083121

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClN5O5S/c1-28-21-20(22(32)29(2)24(28)33)30(11-14-3-6-16(25)7-4-14)23(27-21)36-12-19(31)26-10-15-5-8-17-18(9-15)35-13-34-17/h3-9H,10-13H2,1-2H3,(H,26,31)
InChIKeyJWQBRODQDUIZCH-UHFFFAOYSA-N
MW527.99 g/mol
LogP2.27
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (PubChem CID 1083121) has the molecular formula C24H22ClN5O5S and a molecular weight of 527.99 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
PubChem CID1083121
Molecular FormulaC24H22ClN5O5S
Molecular Weight527.99 g/mol
Exact Mass527.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClN5O5S/c1-28-21-20(22(32)29(2)24(28)33)30(11-14-3-6-16(25)7-4-14)23(27-21)36-12-19(31)26-10-15-5-8-17-18(9-15)35-13-34-17/h3-9H,10-13H2,1-2H3,(H,26,31)
InChIKeyJWQBRODQDUIZCH-UHFFFAOYSA-N
XLogP2.27
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 52.27
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-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (CID 1083121) is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The InChIKey is JWQBRODQDUIZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O5S/c1-28-21-20(22(32)29(2)24(28)33)30(11-14-3-6-16(25)7-4-14)23(27-21)36-12-19(31)26-10-15-5-8-17-18(9-15)35-13-34-17/h3-9H,10-13H2,1-2H3,(H,26,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide has a molecular weight of 527.99 g/mol, XLogP of 2.27, 7 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-ylmethyl)-2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 1083121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).