ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C17H21N3O3S — CID 812811

IUPACethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H21N3O3S/c1-5-23-16(22)14-10(2)20(4)17(24)19-15(14)12-6-8-13(9-7-12)18-11(3)21/h6-9,15H,5H2,1-4H3,(H,18,21)(H,19,24)/t15-/m1/s1
InChIKeyLESFJFSXOCIJQV-OAHLLOKOSA-N
MW347.44 g/mol
LogP2.34
Rot. Bonds4

About ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 812811) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID812811
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H21N3O3S/c1-5-23-16(22)14-10(2)20(4)17(24)19-15(14)12-6-8-13(9-7-12)18-11(3)21/h6-9,15H,5H2,1-4H3,(H,18,21)(H,19,24)/t15-/m1/s1
InChIKeyLESFJFSXOCIJQV-OAHLLOKOSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.34
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 (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7218815
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4647015
ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4665410
ethyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663300
ethyl (6S)-6-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517911
2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5154620
ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 809972
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3475189
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 812811) is ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LESFJFSXOCIJQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-5-23-16(22)14-10(2)20(4)17(24)19-15(14)12-6-8-13(9-7-12)18-11(3)21/h6-9,15H,5H2,1-4H3,(H,18,21)(H,19,24)/t15-/m1/s1.
What are the key properties of ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 812811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).