methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate

C16H16N2O3S — CID 135546884

IUPACmethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
InChIKeyXDOXZFXJIASILF-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135546884) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135546884
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
InChIKeyXDOXZFXJIASILF-UHFFFAOYSA-N
XLogP2.34
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]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 4-(2-((S)-1-(4-fluorophenyl)ethylamino)-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl)benzoate
CID 135590907
Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
Ethyl 3-({[5-cyano-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}methyl)benzoate
CID 135552477
methyl 2-ethyl-5-[4-(methoxycarbonyl)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662041
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-methylbenzenecarboxylate
CID 135501748
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
Methyl 3-(((5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135816285
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310622
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135546884) is methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is XDOXZFXJIASILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 316.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135546884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).