[2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C23H30N4O5S — CID 3361227

IUPAC[2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)N2CCCCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H30N4O5S/c1-4-32-17-11-9-16(10-12-17)24-20(19-21(29)25(2)23(31)26(3)22(19)30)33-15-18(28)27-13-7-5-6-8-14-27/h9-12,29H,4-8,13-15H2,1-3H3/b24-20-
InChIKeyMBAMFCYGXNOVDT-GFMRDNFCSA-N
MW474.58 g/mol
LogP2.40
Rot. Bonds6

About [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3361227) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3361227
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)N2CCCCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H30N4O5S/c1-4-32-17-11-9-16(10-12-17)24-20(19-21(29)25(2)23(31)26(3)22(19)30)33-15-18(28)27-13-7-5-6-8-14-27/h9-12,29H,4-8,13-15H2,1-3H3/b24-20-
InChIKeyMBAMFCYGXNOVDT-GFMRDNFCSA-N
XLogP2.40
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-{[(4-Methoxyphenyl)amino]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2288258
(5Z)-3-butyl-5-{1-[(4-ethoxyphenyl)amino]propylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3717926
1-Tert-butyl-5-[(4-ethoxyanilino)methylidene]-1,3-diazinane-2,4,6-trione
CID 3821583
(5Z)-1-butyl-5-[1-(4-ethoxyanilino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 662692
N-(4-ethoxyphenyl)-2-((1-(2-hydroxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18588234
5-{[(4-ethoxyphenyl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3667846
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
[2-(4-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4563049
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5040467
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093671
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3361227) is [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCC(=O)N2CCCCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MBAMFCYGXNOVDT-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-4-32-17-11-9-16(10-12-17)24-20(19-21(29)25(2)23(31)26(3)22(19)30)33-15-18(28)27-13-7-5-6-8-14-27/h9-12,29H,4-8,13-15H2,1-3H3/b24-20-.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 474.58 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3361227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).