N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

C20H24ClN5O2S — CID 50789740

IUPACN-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3cn(C)nc3c(=O)n2CCC(C)C)c(Cl)c1
InChIInChI=1S/C20H24ClN5O2S/c1-12(2)7-8-26-19(28)18-16(10-25(4)24-18)23-20(26)29-11-17(27)22-15-6-5-13(3)9-14(15)21/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,22,27)
InChIKeyDIBMAWBBIIDOFR-UHFFFAOYSA-N
MW433.97 g/mol
LogP3.87
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 50789740) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID50789740
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3cn(C)nc3c(=O)n2CCC(C)C)c(Cl)c1
InChIInChI=1S/C20H24ClN5O2S/c1-12(2)7-8-26-19(28)18-16(10-25(4)24-18)23-20(26)29-11-17(27)22-15-6-5-13(3)9-14(15)21/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,22,27)
InChIKeyDIBMAWBBIIDOFR-UHFFFAOYSA-N
XLogP3.87
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954412
N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922060
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 71802571
N-(2-chloro-4-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2610690
N-(2-chloro-4-methylphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336073
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 22518469
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-(6-benzyl-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 50789803
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517234
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 29337574
N-(2-chloro-4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251170
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 50789740) is N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3cn(C)nc3c(=O)n2CCC(C)C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is DIBMAWBBIIDOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-12(2)7-8-26-19(28)18-16(10-25(4)24-18)23-20(26)29-11-17(27)22-15-6-5-13(3)9-14(15)21/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,22,27).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 433.97 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 50789740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).