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

C19H19ClN2O3S — CID 2895248

IUPACethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C19H19ClN2O3S/c1-4-24-18(23)16-11(3)21-19(26)22-17(16)15-9-8-14(25-15)12-6-5-7-13(20)10(12)2/h5-9,17H,4H2,1-3H3,(H2,21,22,26)
InChIKeyYBOLUDTXMSDTRI-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.26
Rot. Bonds4

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

ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2895248) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2895248
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Nameethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C19H19ClN2O3S/c1-4-24-18(23)16-11(3)21-19(26)22-17(16)15-9-8-14(25-15)12-6-5-7-13(20)10(12)2/h5-9,17H,4H2,1-3H3,(H2,21,22,26)
InChIKeyYBOLUDTXMSDTRI-UHFFFAOYSA-N
XLogP4.26
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[5-(2-fluorophenyl)furan-2-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2892678
Ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3157891
Ethyl 4-[5-(4-fluorophenyl)furan-2-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 5141089
4-[5-(3-chlorophenyl)-2-furanyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester
CID 5160456
methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5233725
methyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3157890
Methyl 4-[5-(2-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874827
Ethyl 4-(5-(4-chlorophenyl)furan-2-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3832533
2-Methoxyethyl 4-[5-(2,5-dichlorophenyl)-2-furyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2874231
methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3992501
benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748283
Ethyl 6-[5-(2-chlorophenyl)(2-furyl)]-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
CID 3576079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2895248) is ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2C)o1.
What is the InChIKey of ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YBOLUDTXMSDTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-4-24-18(23)16-11(3)21-19(26)22-17(16)15-9-8-14(25-15)12-6-5-7-13(20)10(12)2/h5-9,17H,4H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-chloro-2-methylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2895248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).