methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C20H17N3O5S — CID 2193084

IUPACmethyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H17N3O5S/c1-28-19(27)13-9-5-6-10-14(13)21-15(24)11-29-20-22-17(25)16(18(26)23-20)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyPOQANOBOCQGPBG-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.66
Rot. Bonds6

About methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2193084) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2193084
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Namemethyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H17N3O5S/c1-28-19(27)13-9-5-6-10-14(13)21-15(24)11-29-20-22-17(25)16(18(26)23-20)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyPOQANOBOCQGPBG-UHFFFAOYSA-N
XLogP2.66
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2193084) is methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is POQANOBOCQGPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-28-19(27)13-9-5-6-10-14(13)21-15(24)11-29-20-22-17(25)16(18(26)23-20)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 411.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).