ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C16H18N2O3S — CID 2768148

IUPACethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccccc1
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(20)13-10(2)17-16(22)18(11(3)19)14(13)12-8-6-5-7-9-12/h5-9,14H,4H2,1-3H3,(H,17,22)
InChIKeyNVFZLZINXBEXLY-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.30
Rot. Bonds3

About ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 2768148) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID2768148
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccccc1
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(20)13-10(2)17-16(22)18(11(3)19)14(13)12-8-6-5-7-9-12/h5-9,14H,4H2,1-3H3,(H,17,22)
InChIKeyNVFZLZINXBEXLY-UHFFFAOYSA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
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 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 2768148) is ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccccc1.
What is the InChIKey of ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NVFZLZINXBEXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-15(20)13-10(2)17-16(22)18(11(3)19)14(13)12-8-6-5-7-9-12/h5-9,14H,4H2,1-3H3,(H,17,22).
What are the key properties of ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2768148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).