methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate

C18H19N3O4S — CID 7748372

IUPACmethyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(SC)nc3c(c2=O)CCC3)cc1
InChIInChI=1S/C18H19N3O4S/c1-25-17(24)11-6-8-12(9-7-11)19-15(22)10-21-16(23)13-4-3-5-14(13)20-18(21)26-2/h6-9H,3-5,10H2,1-2H3,(H,19,22)
InChIKeyDAUQNQDWTGYILO-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.88
Rot. Bonds5

About methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate

methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 7748372) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
PubChem CID7748372
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(SC)nc3c(c2=O)CCC3)cc1
InChIInChI=1S/C18H19N3O4S/c1-25-17(24)11-6-8-12(9-7-11)19-15(22)10-21-16(23)13-4-3-5-14(13)20-18(21)26-2/h6-9H,3-5,10H2,1-2H3,(H,19,22)
InChIKeyDAUQNQDWTGYILO-UHFFFAOYSA-N
XLogP1.88
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)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

2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(4-phenoxyphenyl)acetamide
CID 7748377
methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748375
methyl 3-[[2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748012
ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 41107069
2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 7748671
propyl 4-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748146
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate
CID 52902310
2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methylphenyl)acetamide
CID 7748031
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 4-[[2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoate
CID 3173162
3-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748350

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate (CID 7748372) is methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(SC)nc3c(c2=O)CCC3)cc1.
What is the InChIKey of methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
The InChIKey is DAUQNQDWTGYILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-25-17(24)11-6-8-12(9-7-11)19-15(22)10-21-16(23)13-4-3-5-14(13)20-18(21)26-2/h6-9H,3-5,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate has a molecular weight of 373.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 7748372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).