[2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate

C17H12Cl2N2O3S — CID 2730053

IUPAC[2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate
SMILESCc1cc(OC(=O)c2ccco2)nc(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H12Cl2N2O3S/c1-10-8-15(24-16(22)14-6-3-7-23-14)21-17(20-10)25-9-11-12(18)4-2-5-13(11)19/h2-8H,9H2,1H3
InChIKeyLQLMQIDTZGWDNJ-UHFFFAOYSA-N
MW395.27 g/mol
LogP5.20
Rot. Bonds5

About [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate

[2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate (PubChem CID 2730053) has the molecular formula C17H12Cl2N2O3S and a molecular weight of 395.27 g/mol. Its IUPAC name is [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate
PubChem CID2730053
Molecular FormulaC17H12Cl2N2O3S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Name[2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate
SMILESCc1cc(OC(=O)c2ccco2)nc(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H12Cl2N2O3S/c1-10-8-15(24-16(22)14-6-3-7-23-14)21-17(20-10)25-9-11-12(18)4-2-5-13(11)19/h2-8H,9H2,1H3
InChIKeyLQLMQIDTZGWDNJ-UHFFFAOYSA-N
XLogP5.20
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.27
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate?
The IUPAC name of [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate (CID 2730053) is [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate.
What is the SMILES notation for [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate?
The canonical SMILES for [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate is Cc1cc(OC(=O)c2ccco2)nc(SCc2c(Cl)cccc2Cl)n1.
What is the InChIKey of [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate?
The InChIKey is LQLMQIDTZGWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S/c1-10-8-15(24-16(22)14-6-3-7-23-14)21-17(20-10)25-9-11-12(18)4-2-5-13(11)19/h2-8H,9H2,1H3.
What are the key properties of [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate?
[2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate has a molecular weight of 395.27 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] furan-2-carboxylate is sourced from PubChem (CID 2730053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).