N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide

C16H16ClN3O2S — CID 7185327

IUPACN-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2S/c17-12-6-2-1-4-10(12)8-18-14(21)9-23-15-11-5-3-7-13(11)19-16(22)20-15/h1-2,4,6H,3,5,7-9H2,(H,18,21)(H,19,20,22)
InChIKeyVCPJIYFICUXDGZ-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.32
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 7185327) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID7185327
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2S/c17-12-6-2-1-4-10(12)8-18-14(21)9-23-15-11-5-3-7-13(11)19-16(22)20-15/h1-2,4,6H,3,5,7-9H2,(H,18,21)(H,19,20,22)
InChIKeyVCPJIYFICUXDGZ-UHFFFAOYSA-N
XLogP2.32
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide (CID 7185327) is N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide is O=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is VCPJIYFICUXDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-12-6-2-1-4-10(12)8-18-14(21)9-23-15-11-5-3-7-13(11)19-16(22)20-15/h1-2,4,6H,3,5,7-9H2,(H,18,21)(H,19,20,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 349.84 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 7185327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).