N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H14ClN3O2S — CID 9144287

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nccc(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O2S/c1-9(10-3-2-4-11(15)7-10)17-13(20)8-21-14-16-6-5-12(19)18-14/h2-7,9H,8H2,1H3,(H,17,20)(H,16,18,19)/t9-/m0/s1
InChIKeyNNXGJPHDWXWGGS-VIFPVBQESA-N
MW323.81 g/mol
LogP2.39
Rot. Bonds5

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 9144287) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID9144287
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nccc(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O2S/c1-9(10-3-2-4-11(15)7-10)17-13(20)8-21-14-16-6-5-12(19)18-14/h2-7,9H,8H2,1H3,(H,17,20)(H,16,18,19)/t9-/m0/s1
InChIKeyNNXGJPHDWXWGGS-VIFPVBQESA-N
XLogP2.39
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7213972
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144280
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502
N-benzhydryl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2212940
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284441
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467431
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 135690597
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737918
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 9144287) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is C[C@H](NC(=O)CSc1nccc(=O)[nH]1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is NNXGJPHDWXWGGS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-9(10-3-2-4-11(15)7-10)17-13(20)8-21-14-16-6-5-12(19)18-14/h2-7,9H,8H2,1H3,(H,17,20)(H,16,18,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 323.81 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9144287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).