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

C18H19N3O4S — CID 7748375

IUPACmethyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(SC)nc2c(c1=O)CCC2
InChIInChI=1S/C18H19N3O4S/c1-25-17(24)12-6-3-4-8-14(12)19-15(22)10-21-16(23)11-7-5-9-13(11)20-18(21)26-2/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,22)
InChIKeyBGCPOBHYOBVOHJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.88
Rot. Bonds5

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

methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 7748375) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
PubChem CID7748375
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(SC)nc2c(c1=O)CCC2
InChIInChI=1S/C18H19N3O4S/c1-25-17(24)12-6-3-4-8-14(12)19-15(22)10-21-16(23)11-7-5-9-13(11)20-18(21)26-2/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,22)
InChIKeyBGCPOBHYOBVOHJ-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 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748372
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(4-phenoxyphenyl)acetamide
CID 7748377
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7748407
methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135693598
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate
CID 18572112
ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748156
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 7748671
methyl 2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 46507840
methyl 2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 43406096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate (CID 7748375) is methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(SC)nc2c(c1=O)CCC2.
What is the InChIKey of methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
The InChIKey is BGCPOBHYOBVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-25-17(24)12-6-3-4-8-14(12)19-15(22)10-21-16(23)11-7-5-9-13(11)20-18(21)26-2/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,22).
What are the key properties of methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate?
methyl 2-[[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 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 7748375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).