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

C17H16N2O3S — CID 2748283

IUPACbenzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccco2)NC(=S)N1
InChIInChI=1S/C17H16N2O3S/c1-11-14(16(20)22-10-12-6-3-2-4-7-12)15(19-17(23)18-11)13-8-5-9-21-13/h2-9,15H,10H2,1H3,(H2,18,19,23)
InChIKeyXOTUVWVTTLWGRS-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.82
Rot. Bonds4

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

benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2748283) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2748283
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namebenzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccco2)NC(=S)N1
InChIInChI=1S/C17H16N2O3S/c1-11-14(16(20)22-10-12-6-3-2-4-7-12)15(19-17(23)18-11)13-8-5-9-21-13/h2-9,15H,10H2,1H3,(H2,18,19,23)
InChIKeyXOTUVWVTTLWGRS-UHFFFAOYSA-N
XLogP2.82
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.82
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 benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2748283) is benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)NC(=S)N1.
What is the InChIKey of benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XOTUVWVTTLWGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-14(16(20)22-10-12-6-3-2-4-7-12)15(19-17(23)18-11)13-8-5-9-21-13/h2-9,15H,10H2,1H3,(H2,18,19,23).
What are the key properties of benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2748283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).