[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C23H23N3O5S — CID 16512709

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c(=O)n(C)c1=O
InChIInChI=1S/C23H23N3O5S/c1-3-10-26-20(24)18(21(28)25(2)23(26)30)16(27)12-31-22(29)17-11-14-9-8-13-6-4-5-7-15(13)19(14)32-17/h4-7,11H,3,8-10,12,24H2,1-2H3
InChIKeyARMIANIFLSSTCQ-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.41
Rot. Bonds6

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 16512709) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID16512709
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c(=O)n(C)c1=O
InChIInChI=1S/C23H23N3O5S/c1-3-10-26-20(24)18(21(28)25(2)23(26)30)16(27)12-31-22(29)17-11-14-9-8-13-6-4-5-7-15(13)19(14)32-17/h4-7,11H,3,8-10,12,24H2,1-2H3
InChIKeyARMIANIFLSSTCQ-UHFFFAOYSA-N
XLogP2.41
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] benzoate
CID 7868471
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chlorobenzoate
CID 7775795
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7864226
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] furan-2-carboxylate
CID 7814367
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838693
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 16527168
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 7797347
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4846873
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 9456282
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011633
ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 16512709) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is CCCn1c(N)c(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is ARMIANIFLSSTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-3-10-26-20(24)18(21(28)25(2)23(26)30)16(27)12-31-22(29)17-11-14-9-8-13-6-4-5-7-15(13)19(14)32-17/h4-7,11H,3,8-10,12,24H2,1-2H3.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 16512709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).