methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H15ClN2O3S — CID 5160456

IUPACmethyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C17H15ClN2O3S/c1-9-14(16(21)22-2)15(20-17(24)19-9)13-7-6-12(23-13)10-4-3-5-11(18)8-10/h3-8,15H,1-2H3,(H2,19,20,24)
InChIKeyCMYAZMXYVDLQHR-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.57
Rot. Bonds3

About methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5160456) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5160456
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Namemethyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C17H15ClN2O3S/c1-9-14(16(21)22-2)15(20-17(24)19-9)13-7-6-12(23-13)10-4-3-5-11(18)8-10/h3-8,15H,1-2H3,(H2,19,20,24)
InChIKeyCMYAZMXYVDLQHR-UHFFFAOYSA-N
XLogP3.57
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5160456) is methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CMYAZMXYVDLQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-9-14(16(21)22-2)15(20-17(24)19-9)13-7-6-12(23-13)10-4-3-5-11(18)8-10/h3-8,15H,1-2H3,(H2,19,20,24).
What are the key properties of methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 362.84 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5160456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).