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

C17H17N3O4S — CID 135693598

IUPACmethyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C17H17N3O4S/c1-24-16(23)11-5-2-3-7-13(11)18-14(21)9-25-17-19-12-8-4-6-10(12)15(22)20-17/h2-3,5,7H,4,6,8-9H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyDWDZFTJXKAQBQS-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.78
Rot. Bonds5

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

methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135693598) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135693598
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Namemethyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C17H17N3O4S/c1-24-16(23)11-5-2-3-7-13(11)18-14(21)9-25-17-19-12-8-4-6-10(12)15(22)20-17/h2-3,5,7H,4,6,8-9H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyDWDZFTJXKAQBQS-UHFFFAOYSA-N
XLogP1.78
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
N-(2-ethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135522125
N-(2-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135693229
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 135594975
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
N-(3-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135428339
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135747742
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546879
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135399322
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
ethyl 3-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135888113
N-(3,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135595016

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135693598) is methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is DWDZFTJXKAQBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-24-16(23)11-5-2-3-7-13(11)18-14(21)9-25-17-19-12-8-4-6-10(12)15(22)20-17/h2-3,5,7H,4,6,8-9H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 359.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135693598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).