N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

C23H19Cl2F2N5O4S — CID 1044769

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C23H19Cl2F2N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33)
InChIKeyYNSKYSGHHFIOAQ-UHFFFAOYSA-N
MW570.41 g/mol
LogP4.03
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (PubChem CID 1044769) has the molecular formula C23H19Cl2F2N5O4S and a molecular weight of 570.41 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
PubChem CID1044769
Molecular FormulaC23H19Cl2F2N5O4S
Molecular Weight570.41 g/mol
Exact Mass569.05
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C23H19Cl2F2N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33)
InChIKeyYNSKYSGHHFIOAQ-UHFFFAOYSA-N
XLogP4.03
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (CID 1044769) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The InChIKey is YNSKYSGHHFIOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide has a molecular weight of 570.41 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 1044769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).