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

C12H14N2O3S — CID 876881

IUPACethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccsc1
InChIInChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-4-5-18-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)/t10-/m1/s1
InChIKeyYDPAVIZFYHAEHR-SNVBAGLBSA-N
MW266.32 g/mol
LogP1.94
Rot. Bonds3

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

ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 876881) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID876881
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Nameethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccsc1
InChIInChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-4-5-18-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)/t10-/m1/s1
InChIKeyYDPAVIZFYHAEHR-SNVBAGLBSA-N
XLogP1.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 876881) is ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccsc1.
What is the InChIKey of ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YDPAVIZFYHAEHR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-4-5-18-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)/t10-/m1/s1.
What are the key properties of ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 876881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).