ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

C19H23N3O4S — CID 136684956

IUPACethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C(=O)OCC)c2)n1
InChIInChI=1S/C19H23N3O4S/c1-4-7-14-11-16(23)22-19(21-14)27-12(3)17(24)20-15-9-6-8-13(10-15)18(25)26-5-2/h6,8-12H,4-5,7H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyPZPKKUQGEDWVHL-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.02
Rot. Bonds8

About ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 136684956) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID136684956
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C(=O)OCC)c2)n1
InChIInChI=1S/C19H23N3O4S/c1-4-7-14-11-16(23)22-19(21-14)27-12(3)17(24)20-15-9-6-8-13(10-15)18(25)26-5-2/h6,8-12H,4-5,7H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyPZPKKUQGEDWVHL-UHFFFAOYSA-N
XLogP3.02
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
(2S)-N-(3-chlorophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763419
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136684585
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
N-naphthalen-1-yl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685002
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
CID 135794417
N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686927
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (CID 136684956) is ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is CCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C(=O)OCC)c2)n1.
What is the InChIKey of ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is PZPKKUQGEDWVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-7-14-11-16(23)22-19(21-14)27-12(3)17(24)20-15-9-6-8-13(10-15)18(25)26-5-2/h6,8-12H,4-5,7H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 389.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 136684956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).