2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide

C25H25N3O3S — CID 16811790

IUPAC2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide
SMILESO=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)NC1CCCCC1
InChIInChI=1S/C25H25N3O3S/c29-21(26-18-11-5-2-6-12-18)16-27-22-19-13-7-8-14-20(19)32-23(22)24(30)28(25(27)31)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,26,29)
InChIKeyRAMVKZUPEFNPSJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.88
Rot. Bonds5

About 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide

2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide (PubChem CID 16811790) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide
PubChem CID16811790
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide
SMILESO=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)NC1CCCCC1
InChIInChI=1S/C25H25N3O3S/c29-21(26-18-11-5-2-6-12-18)16-27-22-19-13-7-8-14-20(19)32-23(22)24(30)28(25(27)31)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,26,29)
InChIKeyRAMVKZUPEFNPSJ-UHFFFAOYSA-N
XLogP3.88
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide with MolForge

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Related Compounds

N-cyclopentyl-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502325
2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-cyclohexylacetamide
CID 50768877
N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 93065903
N-cyclohexyl-2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 93065902
N-cycloheptyl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 22513943
N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 53006723
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
CID 22424364
N-cyclooctyl-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 22110617
2-(2-benzyl-4-oxoquinazolin-3-yl)-N-cyclohexylacetamide
CID 1462734
N-cyclohexyl-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030701
2-[3-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-phenylacetamide
CID 22430011
2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide
CID 71263791

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide?
The IUPAC name of 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide (CID 16811790) is 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide.
What is the SMILES notation for 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide?
The canonical SMILES for 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide is O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)NC1CCCCC1.
What is the InChIKey of 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide?
The InChIKey is RAMVKZUPEFNPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-21(26-18-11-5-2-6-12-18)16-27-22-19-13-7-8-14-20(19)32-23(22)24(30)28(25(27)31)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,26,29).
What are the key properties of 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide?
2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide has a molecular weight of 447.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide is sourced from PubChem (CID 16811790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).