4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C14H13N3O3S — CID 7527187

IUPAC4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c([nH]1)CCC2
InChIInChI=1S/C14H13N3O3S/c18-14-15-12-3-1-2-11(12)13(16-14)21-8-9-4-6-10(7-5-9)17(19)20/h4-7H,1-3,8H2,(H,15,16,18)
InChIKeyXEIYHCFENQLXBI-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.46
Rot. Bonds4

About 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 7527187) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID7527187
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c([nH]1)CCC2
InChIInChI=1S/C14H13N3O3S/c18-14-15-12-3-1-2-11(12)13(16-14)21-8-9-4-6-10(7-5-9)17(19)20/h4-7H,1-3,8H2,(H,15,16,18)
InChIKeyXEIYHCFENQLXBI-UHFFFAOYSA-N
XLogP2.46
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 7527187) is 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c([nH]1)CCC2.
What is the InChIKey of 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is XEIYHCFENQLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-14-15-12-3-1-2-11(12)13(16-14)21-8-9-4-6-10(7-5-9)17(19)20/h4-7H,1-3,8H2,(H,15,16,18).
What are the key properties of 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 303.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 7527187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).