2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide

C24H25ClN4O3S — CID 90338684

IUPAC2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide
SMILESCCCNC(=O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-2-12-26-21(30)14-16-8-10-19(11-9-16)27-24-22-20(7-4-13-33(22,31)32)28-23(29-24)17-5-3-6-18(25)15-17/h3,5-6,8-11,15H,2,4,7,12-14H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyCUCFMEFLAXXLOB-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.33
Rot. Bonds7

About 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide

2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide (PubChem CID 90338684) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide
PubChem CID90338684
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide
SMILESCCCNC(=O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-2-12-26-21(30)14-16-8-10-19(11-9-16)27-24-22-20(7-4-13-33(22,31)32)28-23(29-24)17-5-3-6-18(25)15-17/h3,5-6,8-11,15H,2,4,7,12-14H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyCUCFMEFLAXXLOB-UHFFFAOYSA-N
XLogP4.33
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide with MolForge

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Related Compounds

ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 71625094
methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 178121018
2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 156543992
2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
CID 158347351
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetohydrazide
CID 163659362
2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
CID 178120968
N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]acetamide
CID 133349083
2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide
CID 90338614
2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-(2-hydroxyethyl)acetamide
CID 90112663
2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63486503
2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
CID 165414768
2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethanol
CID 133349066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide (CID 90338684) is 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide is CCCNC(=O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
The InChIKey is CUCFMEFLAXXLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-2-12-26-21(30)14-16-8-10-19(11-9-16)27-24-22-20(7-4-13-33(22,31)32)28-23(29-24)17-5-3-6-18(25)15-17/h3,5-6,8-11,15H,2,4,7,12-14H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide has a molecular weight of 485.01 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide is sourced from PubChem (CID 90338684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).