2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C21H18N2O3S — CID 135435235

IUPAC2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)n1
InChIInChI=1S/C21H18N2O3S/c1-2-5-15-11-18(24)23-21(22-15)27-12-14-10-19(25)26-17-9-8-13-6-3-4-7-16(13)20(14)17/h3-4,6-11H,2,5,12H2,1H3,(H,22,23,24)
InChIKeyBEWBDICDNHKWPV-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.27
Rot. Bonds5

About 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135435235) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135435235
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)n1
InChIInChI=1S/C21H18N2O3S/c1-2-5-15-11-18(24)23-21(22-15)27-12-14-10-19(25)26-17-9-8-13-6-3-4-7-16(13)20(14)17/h3-4,6-11H,2,5,12H2,1H3,(H,22,23,24)
InChIKeyBEWBDICDNHKWPV-UHFFFAOYSA-N
XLogP4.27
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135435235) is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)n1.
What is the InChIKey of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is BEWBDICDNHKWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-2-5-15-11-18(24)23-21(22-15)27-12-14-10-19(25)26-17-9-8-13-6-3-4-7-16(13)20(14)17/h3-4,6-11H,2,5,12H2,1H3,(H,22,23,24).
What are the key properties of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 378.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135435235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).