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

C15H15N3O4S — CID 9144164

IUPACmethyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O4S/c1-22-14(21)11-4-2-10(3-5-11)8-17-13(20)9-23-15-16-7-6-12(19)18-15/h2-7H,8-9H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyVHCDVTJRHCDGAW-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.96
Rot. Bonds6

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

methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate (PubChem CID 9144164) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate
PubChem CID9144164
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Namemethyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O4S/c1-22-14(21)11-4-2-10(3-5-11)8-17-13(20)9-23-15-16-7-6-12(19)18-15/h2-7H,8-9H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyVHCDVTJRHCDGAW-UHFFFAOYSA-N
XLogP0.96
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
CID 9046148
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 9143912
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135888164
N-(4-butylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 7575397
N-[(4-methylphenyl)methyl]-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595384
N-benzyl-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135445462
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7213972
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 860054
methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7300790
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate (CID 9144164) is methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2nccc(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate?
The InChIKey is VHCDVTJRHCDGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-22-14(21)11-4-2-10(3-5-11)8-17-13(20)9-23-15-16-7-6-12(19)18-15/h2-7H,8-9H2,1H3,(H,17,20)(H,16,18,19).
What are the key properties of methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate has a molecular weight of 333.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 9144164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).