methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C17H19N3O4S — CID 135438244

IUPACmethyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCc1c(C)nc(SCC(=O)Nc2ccccc2C(=O)OC)[nH]c1=O
InChIInChI=1S/C17H19N3O4S/c1-4-11-10(2)18-17(20-15(11)22)25-9-14(21)19-13-8-6-5-7-12(13)16(23)24-3/h5-8H,4,9H2,1-3H3,(H,19,21)(H,18,20,22)
InChIKeySSXWXWRQEMJDPL-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.16
Rot. Bonds6

About methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135438244) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135438244
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namemethyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCc1c(C)nc(SCC(=O)Nc2ccccc2C(=O)OC)[nH]c1=O
InChIInChI=1S/C17H19N3O4S/c1-4-11-10(2)18-17(20-15(11)22)25-9-14(21)19-13-8-6-5-7-12(13)16(23)24-3/h5-8H,4,9H2,1-3H3,(H,19,21)(H,18,20,22)
InChIKeySSXWXWRQEMJDPL-UHFFFAOYSA-N
XLogP2.16
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]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

methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135693598
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 135593095
2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 135538797
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922393
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135399434
2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 135713676
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136632205
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 2223696
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135492064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135438244) is methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCc1c(C)nc(SCC(=O)Nc2ccccc2C(=O)OC)[nH]c1=O.
What is the InChIKey of methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is SSXWXWRQEMJDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-11-10(2)18-17(20-15(11)22)25-9-14(21)19-13-8-6-5-7-12(13)16(23)24-3/h5-8H,4,9H2,1-3H3,(H,19,21)(H,18,20,22).
What are the key properties of methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135438244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).