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

C23H22ClFN4O5S — CID 137094101

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H22ClFN4O5S/c1-4-34-15-8-5-13(6-9-15)27-20(19-21(31)28(2)23(33)29(3)22(19)32)35-12-18(30)26-14-7-10-17(25)16(24)11-14/h5-11,31H,4,12H2,1-3H3,(H,26,30)/b27-20-
InChIKeySMFWDVHPEXCRGM-OOAXWGSJSA-N
MW520.97 g/mol
LogP3.43
Rot. Bonds7

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094101) has the molecular formula C23H22ClFN4O5S and a molecular weight of 520.97 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094101
Molecular FormulaC23H22ClFN4O5S
Molecular Weight520.97 g/mol
Exact Mass520.10
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H22ClFN4O5S/c1-4-34-15-8-5-13(6-9-15)27-20(19-21(31)28(2)23(33)29(3)22(19)32)35-12-18(30)26-14-7-10-17(25)16(24)11-14/h5-11,31H,4,12H2,1-3H3,(H,26,30)/b27-20-
InChIKeySMFWDVHPEXCRGM-OOAXWGSJSA-N
XLogP3.43
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

N-(3-chloro-4-fluorophenyl)-2-((4-(4-methoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 18591415
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 3408331
2-(2-chlorophenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3580142
5-[(3-Chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4018488
3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide
CID 4176341
[2-(2-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4313664
[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
3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 7137457
2-((4-(3-chloro-4-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 18579419
N-(4-chloro-2-fluorophenyl)-2-((4-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 18579513

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094101) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is SMFWDVHPEXCRGM-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H22ClFN4O5S/c1-4-34-15-8-5-13(6-9-15)27-20(19-21(31)28(2)23(33)29(3)22(19)32)35-12-18(30)26-14-7-10-17(25)16(24)11-14/h5-11,31H,4,12H2,1-3H3,(H,26,30)/b27-20-.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 520.97 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).