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

C18H20N2O3S — CID 135595021

IUPACpropan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C18H20N2O3S/c1-11(2)23-17(22)13-8-6-12(7-9-13)10-24-18-19-15-5-3-4-14(15)16(21)20-18/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyPVHBXTORGZMVFO-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.12
Rot. Bonds5

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

propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135595021) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135595021
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namepropan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C18H20N2O3S/c1-11(2)23-17(22)13-8-6-12(7-9-13)10-24-18-19-15-5-3-4-14(15)16(21)20-18/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyPVHBXTORGZMVFO-UHFFFAOYSA-N
XLogP3.12
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135595021) is propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate is CC(C)OC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is PVHBXTORGZMVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11(2)23-17(22)13-8-6-12(7-9-13)10-24-18-19-15-5-3-4-14(15)16(21)20-18/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,21).
What are the key properties of propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 344.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135595021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).