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

C16H16ClN3O2S — CID 7185256

IUPACN-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O2S/c17-11-6-4-10(5-7-11)8-18-14(21)9-23-15-12-2-1-3-13(12)19-16(22)20-15/h4-7H,1-3,8-9H2,(H,18,21)(H,19,20,22)
InChIKeyQHRMZLRGVMJHDF-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.32
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 7185256) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID7185256
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O2S/c17-11-6-4-10(5-7-11)8-18-14(21)9-23-15-12-2-1-3-13(12)19-16(22)20-15/h4-7H,1-3,8-9H2,(H,18,21)(H,19,20,22)
InChIKeyQHRMZLRGVMJHDF-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-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide (CID 7185256) is N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide is O=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is QHRMZLRGVMJHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-11-6-4-10(5-7-11)8-18-14(21)9-23-15-12-2-1-3-13(12)19-16(22)20-15/h4-7H,1-3,8-9H2,(H,18,21)(H,19,20,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[(4-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-[(4-chlorophenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 7185256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).