(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

C16H17N3O4S — CID 7450221

IUPAC(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C16H17N3O4S/c1-9(20)11-4-6-12(7-5-11)17-15(22)10(2)24-16-18-13(21)8-14(19-16)23-3/h4-8,10H,1-3H3,(H,17,22)(H,18,19,21)/t10-/m1/s1
InChIKeyJETYADYFIJWWEW-SNVBAGLBSA-N
MW347.40 g/mol
LogP2.10
Rot. Bonds6

About (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 7450221) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID7450221
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C16H17N3O4S/c1-9(20)11-4-6-12(7-5-11)17-15(22)10(2)24-16-18-13(21)8-14(19-16)23-3/h4-8,10H,1-3H3,(H,17,22)(H,18,19,21)/t10-/m1/s1
InChIKeyJETYADYFIJWWEW-SNVBAGLBSA-N
XLogP2.10
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
N-(4-acetylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684566
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 9147422
(2R)-N-(2-cyanophenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450263
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
(2R)-N-(5-bromo-2-pyridinyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450211
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450250
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 7450221) is (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is COc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is JETYADYFIJWWEW-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9(20)11-4-6-12(7-5-11)17-15(22)10(2)24-16-18-13(21)8-14(19-16)23-3/h4-8,10H,1-3H3,(H,17,22)(H,18,19,21)/t10-/m1/s1.
What are the key properties of (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 347.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7450221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).