5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide

C20H24ClN3O4S2 — CID 40850653

IUPAC5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2nc(SCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H24ClN3O4S2/c1-3-28-16-7-5-14(6-8-16)12-24(15-9-10-30(26,27)13-15)19(25)18-17(21)11-22-20(23-18)29-4-2/h5-8,11,15H,3-4,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyUGOAOKOPLZXJIE-OAHLLOKOSA-N
MW470.02 g/mol
LogP3.47
Rot. Bonds8

About 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide (PubChem CID 40850653) has the molecular formula C20H24ClN3O4S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
PubChem CID40850653
Molecular FormulaC20H24ClN3O4S2
Molecular Weight470.02 g/mol
Exact Mass469.09
IUPAC Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2nc(SCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H24ClN3O4S2/c1-3-28-16-7-5-14(6-8-16)12-24(15-9-10-30(26,27)13-15)19(25)18-17(21)11-22-20(23-18)29-4-2/h5-8,11,15H,3-4,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyUGOAOKOPLZXJIE-OAHLLOKOSA-N
XLogP3.47
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40871721
5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40871793
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 43843027
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119450
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776182
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 41201781
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide (CID 40850653) is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide is CCOc1ccc(CN(C(=O)c2nc(SCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
The InChIKey is UGOAOKOPLZXJIE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24ClN3O4S2/c1-3-28-16-7-5-14(6-8-16)12-24(15-9-10-30(26,27)13-15)19(25)18-17(21)11-22-20(23-18)29-4-2/h5-8,11,15H,3-4,9-10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 40850653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).