2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide

C19H14Cl3N3O2S2 — CID 135426174

IUPAC2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
SMILESO=C(CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3N3O2S2/c20-11-1-4-14(5-2-11)28-9-13-8-17(26)25-19(23-13)29-10-18(27)24-16-6-3-12(21)7-15(16)22/h1-8H,9-10H2,(H,24,27)(H,23,25,26)
InChIKeyQBKJLFDYXLSBRO-UHFFFAOYSA-N
MW486.83 g/mol
LogP5.75
Rot. Bonds7

About 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide

2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 135426174) has the molecular formula C19H14Cl3N3O2S2 and a molecular weight of 486.83 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
PubChem CID135426174
Molecular FormulaC19H14Cl3N3O2S2
Molecular Weight486.83 g/mol
Exact Mass484.96
IUPAC Name2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
SMILESO=C(CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3N3O2S2/c20-11-1-4-14(5-2-11)28-9-13-8-17(26)25-19(23-13)29-10-18(27)24-16-6-3-12(21)7-15(16)22/h1-8H,9-10H2,(H,24,27)(H,23,25,26)
InChIKeyQBKJLFDYXLSBRO-UHFFFAOYSA-N
XLogP5.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-2-{[6-oxo-5-(phenylsulfonyl)-1,6-dihydropyrimidin-2-yl]thio}acetamide
CID 6619944
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 135452296
N-(2-chlorophenyl)-2-({4-hydroxy-6-[(phenylsulfonyl)amino]-2-pyrimidinyl}sulfanyl)acetamide
CID 135485205
2-[(6-amino-4-oxo-1-phenyl-1,4-dihydropyrimidin-2-yl)thio]-N-(2-chlorophenyl)acetamide
CID 4681455
N-(2,5-dichlorophenyl)-2-[(4-{[(4-methylphenyl)thio]methyl}-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135416154
N-(2,4-Dichlorophenyl)-2-{[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}acetamide
CID 135419170
N-(2,4-dichlorophenyl)-2-{[1-(3,4-dichlorophenyl)-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}acetamide
CID 135447343
2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 135455080
2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135457129
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2052865
2-((3-(4-chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorophenyl)acetamide
CID 2052876
2-((3-(4-chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(2-fluorophenyl)acetamide
CID 2052877

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (CID 135426174) is 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is O=C(CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The InChIKey is QBKJLFDYXLSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O2S2/c20-11-1-4-14(5-2-11)28-9-13-8-17(26)25-19(23-13)29-10-18(27)24-16-6-3-12(21)7-15(16)22/h1-8H,9-10H2,(H,24,27)(H,23,25,26).
What are the key properties of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 486.83 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 135426174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).