methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C15H15N3O4S — CID 135444481

IUPACmethyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C15H15N3O4S/c1-9-6-12(19)18-15(16-9)23-8-13(20)17-11-5-3-4-10(7-11)14(21)22-2/h3-7H,8H2,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyWTFOIHXXPNPGEB-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.60
Rot. Bonds5

About methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135444481) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135444481
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C15H15N3O4S/c1-9-6-12(19)18-15(16-9)23-8-13(20)17-11-5-3-4-10(7-11)14(21)22-2/h3-7H,8H2,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyWTFOIHXXPNPGEB-UHFFFAOYSA-N
XLogP1.60
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135444481) is methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)c1.
What is the InChIKey of methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is WTFOIHXXPNPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-9-6-12(19)18-15(16-9)23-8-13(20)17-11-5-3-4-10(7-11)14(21)22-2/h3-7H,8H2,1-2H3,(H,17,20)(H,16,18,19).
What are the key properties of methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 333.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135444481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).