N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C21H20ClN5O3S — CID 53050670

IUPACN-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccco3)c(=O)c21
InChIInChI=1S/C21H20ClN5O3S/c1-3-27-19-18(13(2)25-27)24-21(26(20(19)29)11-16-8-5-9-30-16)31-12-17(28)23-15-7-4-6-14(22)10-15/h4-10H,3,11-12H2,1-2H3,(H,23,28)
InChIKeyBXIFVEIUYXSKRQ-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.95
Rot. Bonds7

About N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 53050670) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID53050670
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccco3)c(=O)c21
InChIInChI=1S/C21H20ClN5O3S/c1-3-27-19-18(13(2)25-27)24-21(26(20(19)29)11-16-8-5-9-30-16)31-12-17(28)23-15-7-4-6-14(22)10-15/h4-10H,3,11-12H2,1-2H3,(H,23,28)
InChIKeyBXIFVEIUYXSKRQ-UHFFFAOYSA-N
XLogP3.95
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
N-ethyl-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 53050662
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 53050500
N-(4-chlorophenyl)-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050627
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047315
2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 53050738
N-(3-chloro-4-methylphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050265
2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53050283
N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4266432
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 53050514
methyl 4-[[2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzoate
CID 53050757
N-(5-chloro-2-methylphenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18590974

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 53050670) is N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is CCn1nc(C)c2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccco3)c(=O)c21.
What is the InChIKey of N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is BXIFVEIUYXSKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-3-27-19-18(13(2)25-27)24-21(26(20(19)29)11-16-8-5-9-30-16)31-12-17(28)23-15-7-4-6-14(22)10-15/h4-10H,3,11-12H2,1-2H3,(H,23,28).
What are the key properties of N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 457.94 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 53050670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).