2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C16H19N3O4S2 — CID 22575533

IUPAC2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(N)=O)[nH]c2=O)cc1
InChIInChI=1S/C16H19N3O4S2/c1-2-3-4-11-5-7-12(8-6-11)25(22,23)13-9-18-16(19-15(13)21)24-10-14(17)20/h5-9H,2-4,10H2,1H3,(H2,17,20)(H,18,19,21)
InChIKeyWNNGLTPCMORLGH-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.52
Rot. Bonds8

About 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 22575533) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID22575533
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(N)=O)[nH]c2=O)cc1
InChIInChI=1S/C16H19N3O4S2/c1-2-3-4-11-5-7-12(8-6-11)25(22,23)13-9-18-16(19-15(13)21)24-10-14(17)20/h5-9H,2-4,10H2,1H3,(H2,17,20)(H,18,19,21)
InChIKeyWNNGLTPCMORLGH-UHFFFAOYSA-N
XLogP1.52
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-Methyl-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135414632
6-Amino-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135547340
2-(Methylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488918
2-(Isopropylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488919
N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 135966000
4-amino-2-[(4-methylsulfonylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136042281
2-{[5-(4-butylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 27622085
2-{[5-(4-butylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-[(4-fluorophenyl)methyl]acetamide
CID 27622094
(E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
CID 89230556
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one
CID 140536251
2-{[5-(4-Ethylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-[(4-fluorophenyl)methyl]acetamide
CID 50799454
2-(4-Fluorosulfonylbenzylsulfanyl)-6-methyl-pyrimidin-4(3h)-one
CID 137225932

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 22575533) is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCCCc1ccc(S(=O)(=O)c2cnc(SCC(N)=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is WNNGLTPCMORLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-2-3-4-11-5-7-12(8-6-11)25(22,23)13-9-18-16(19-15(13)21)24-10-14(17)20/h5-9H,2-4,10H2,1H3,(H2,17,20)(H,18,19,21).
What are the key properties of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 22575533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).