benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

C17H17N3O3S — CID 135552814

IUPACbenzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCc1nc(S[C@@H](C)C(=O)OCc2ccccc2)[nH]c(=O)c1C#N
InChIInChI=1S/C17H17N3O3S/c1-3-14-13(9-18)15(21)20-17(19-14)24-11(2)16(22)23-10-12-7-5-4-6-8-12/h4-8,11H,3,10H2,1-2H3,(H,19,20,21)/t11-/m0/s1
InChIKeyRRFDJVIJHIBXBC-NSHDSACASA-N
MW343.41 g/mol
LogP2.43
Rot. Bonds6

About benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 135552814) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID135552814
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namebenzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCc1nc(S[C@@H](C)C(=O)OCc2ccccc2)[nH]c(=O)c1C#N
InChIInChI=1S/C17H17N3O3S/c1-3-14-13(9-18)15(21)20-17(19-14)24-11(2)16(22)23-10-12-7-5-4-6-8-12/h4-8,11H,3,10H2,1-2H3,(H,19,20,21)/t11-/m0/s1
InChIKeyRRFDJVIJHIBXBC-NSHDSACASA-N
XLogP2.43
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552815
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 135552742
butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135893102
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 135972505
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 135552745
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 135552747
benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136685527
(2R)-N-(3-chloro-4-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552770
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135996156
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 135552814) is benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is CCc1nc(S[C@@H](C)C(=O)OCc2ccccc2)[nH]c(=O)c1C#N.
What is the InChIKey of benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is RRFDJVIJHIBXBC-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-14-13(9-18)15(21)20-17(19-14)24-11(2)16(22)23-10-12-7-5-4-6-8-12/h4-8,11H,3,10H2,1-2H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 343.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 135552814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).