2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C18H13F3N2O3S — CID 136706569

IUPAC2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)[nH]1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)14-7-15(24)23-17(22-14)27-8-11-6-16(25)26-13-5-10-3-1-2-9(10)4-12(11)13/h4-7H,1-3,8H2,(H,22,23,24)
InChIKeyORSPATSOFAHAFH-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.68
Rot. Bonds3

About 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136706569) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136706569
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)[nH]1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)14-7-15(24)23-17(22-14)27-8-11-6-16(25)26-13-5-10-3-1-2-9(10)4-12(11)13/h4-7H,1-3,8H2,(H,22,23,24)
InChIKeyORSPATSOFAHAFH-UHFFFAOYSA-N
XLogP3.68
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136706569) is 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)[nH]1.
What is the InChIKey of 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ORSPATSOFAHAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c19-18(20,21)14-7-15(24)23-17(22-14)27-8-11-6-16(25)26-13-5-10-3-1-2-9(10)4-12(11)13/h4-7H,1-3,8H2,(H,22,23,24).
What are the key properties of 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 394.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136706569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).