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

C14H16N2O3S2 — CID 2807463

IUPACethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1cccs1
InChIInChI=1S/C14H16N2O3S2/c1-4-19-13(18)11-8(2)15-14(20)16(9(3)17)12(11)10-6-5-7-21-10/h5-7,12H,4H2,1-3H3,(H,15,20)
InChIKeyBHHBECQQKODMNQ-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.36
Rot. Bonds3

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

ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 2807463) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID2807463
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Nameethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1cccs1
InChIInChI=1S/C14H16N2O3S2/c1-4-19-13(18)11-8(2)15-14(20)16(9(3)17)12(11)10-6-5-7-21-10/h5-7,12H,4H2,1-3H3,(H,15,20)
InChIKeyBHHBECQQKODMNQ-UHFFFAOYSA-N
XLogP2.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 2853358
octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136843412
ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 142625518
methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 761584
ethyl (5R)-7-methyl-2,4-dioxo-5-thiophen-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1230172
ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135610241
ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880680
ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 171982778
ethyl 2-methyl-6-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 90656524
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 758713
octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4139240

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 2807463) is ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1cccs1.
What is the InChIKey of ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is BHHBECQQKODMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-4-19-13(18)11-8(2)15-14(20)16(9(3)17)12(11)10-6-5-7-21-10/h5-7,12H,4H2,1-3H3,(H,15,20).
What are the key properties of ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2807463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).