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

C19H18N2O5S — CID 3992501

IUPACmethyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccccc2C(=O)OC)o1
InChIInChI=1S/C19H18N2O5S/c1-10-15(18(23)25-3)16(21-19(27)20-10)14-9-8-13(26-14)11-6-4-5-7-12(11)17(22)24-2/h4-9,16H,1-3H3,(H2,20,21,27)
InChIKeyUFPLSCRKBLXWAO-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.70
Rot. Bonds4

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

methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3992501) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3992501
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namemethyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccccc2C(=O)OC)o1
InChIInChI=1S/C19H18N2O5S/c1-10-15(18(23)25-3)16(21-19(27)20-10)14-9-8-13(26-14)11-6-4-5-7-12(11)17(22)24-2/h4-9,16H,1-3H3,(H2,20,21,27)
InChIKeyUFPLSCRKBLXWAO-UHFFFAOYSA-N
XLogP2.70
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3992501) is methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccccc2C(=O)OC)o1.
What is the InChIKey of methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UFPLSCRKBLXWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-10-15(18(23)25-3)16(21-19(27)20-10)14-9-8-13(26-14)11-6-4-5-7-12(11)17(22)24-2/h4-9,16H,1-3H3,(H2,20,21,27).
What are the key properties of methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3992501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).