ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H18N2O3S — CID 68976459

IUPACethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1csc2ccccc12
InChIInChI=1S/C17H18N2O3S/c1-3-12-14(16(20)22-4-2)15(19-17(21)18-12)11-9-23-13-8-6-5-7-10(11)13/h5-9,15H,3-4H2,1-2H3,(H2,18,19,21)
InChIKeyOAJOUGFNNBXZAR-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.48
Rot. Bonds4

About ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68976459) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68976459
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1csc2ccccc12
InChIInChI=1S/C17H18N2O3S/c1-3-12-14(16(20)22-4-2)15(19-17(21)18-12)11-9-23-13-8-6-5-7-10(11)13/h5-9,15H,3-4H2,1-2H3,(H2,18,19,21)
InChIKeyOAJOUGFNNBXZAR-UHFFFAOYSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-thienyl)-, ethyl ester
CID 332931
Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
Benzyl 1,6-dimethyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882256
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747230
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747234
Benzyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3467695
2-Methoxyethyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874229
2-Phenylethyl 1,6-dimethyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882086
Propyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917279
methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 16745569
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68976459) is ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CC)NC(=O)NC1c1csc2ccccc12.
What is the InChIKey of ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OAJOUGFNNBXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-12-14(16(20)22-4-2)15(19-17(21)18-12)11-9-23-13-8-6-5-7-10(11)13/h5-9,15H,3-4H2,1-2H3,(H2,18,19,21).
What are the key properties of ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68976459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).