ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate

C28H23FN2O4S — CID 155812075

IUPACethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(F)cc23)=N[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C28H23FN2O4S/c1-3-34-27(33)25-16(2)30-28(31-26(25)21-10-6-8-17-7-4-5-9-20(17)21)36-15-18-13-24(32)35-23-12-11-19(29)14-22(18)23/h4-14,26H,3,15H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeyITKTUPDCFYXNJC-AREMUKBSSA-N
MW502.57 g/mol
LogP5.86
Rot. Bonds5

About ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155812075) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID155812075
Molecular FormulaC28H23FN2O4S
Molecular Weight502.57 g/mol
Exact Mass502.14
IUPAC Nameethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(F)cc23)=N[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C28H23FN2O4S/c1-3-34-27(33)25-16(2)30-28(31-26(25)21-10-6-8-17-7-4-5-9-20(17)21)36-15-18-13-24(32)35-23-12-11-19(29)14-22(18)23/h4-14,26H,3,15H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeyITKTUPDCFYXNJC-AREMUKBSSA-N
XLogP5.86
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (CID 155812075) is ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(F)cc23)=N[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ITKTUPDCFYXNJC-AREMUKBSSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-3-34-27(33)25-16(2)30-28(31-26(25)21-10-6-8-17-7-4-5-9-20(17)21)36-15-18-13-24(32)35-23-12-11-19(29)14-22(18)23/h4-14,26H,3,15H2,1-2H3,(H,30,31)/t26-/m1/s1.
What are the key properties of ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155812075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).