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

C18H17ClN2O3S — CID 3832533

IUPACethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H17ClN2O3S/c1-3-23-17(22)15-10(2)20-18(25)21-16(15)14-9-8-13(24-14)11-4-6-12(19)7-5-11/h4-9,16H,3H2,1-2H3,(H2,20,21,25)
InChIKeyVOOAMAVVWYIHRE-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.96
Rot. Bonds4

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

ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3832533) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3832533
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Nameethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H17ClN2O3S/c1-3-23-17(22)15-10(2)20-18(25)21-16(15)14-9-8-13(24-14)11-4-6-12(19)7-5-11/h4-9,16H,3H2,1-2H3,(H2,20,21,25)
InChIKeyVOOAMAVVWYIHRE-UHFFFAOYSA-N
XLogP3.96
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.96
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 ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3832533) is ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VOOAMAVVWYIHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-3-23-17(22)15-10(2)20-18(25)21-16(15)14-9-8-13(24-14)11-4-6-12(19)7-5-11/h4-9,16H,3H2,1-2H3,(H2,20,21,25).
What are the key properties of ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.87 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3832533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).