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

C18H18N2O3S — CID 743217

IUPAC2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)NC(=O)N1
InChIInChI=1S/C18H18N2O3S/c1-12-15(16(20-18(22)19-12)14-8-5-11-24-14)17(21)23-10-9-13-6-3-2-4-7-13/h2-8,11,16H,9-10H2,1H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyPQJDGLRVKOWLNT-MRXNPFEDSA-N
MW342.42 g/mol
LogP3.16
Rot. Bonds5

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

2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 743217) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID743217
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)NC(=O)N1
InChIInChI=1S/C18H18N2O3S/c1-12-15(16(20-18(22)19-12)14-8-5-11-24-14)17(21)23-10-9-13-6-3-2-4-7-13/h2-8,11,16H,9-10H2,1H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyPQJDGLRVKOWLNT-MRXNPFEDSA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7028692
2-phenylethyl (4R)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7303824
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
tert-butyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2908809
2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1268701
2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110660
2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092138
2-phenylethyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855740
2-phenylethyl 4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3100141
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
2-phenylethyl (4S,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073806
2-phenylethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2919870

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 743217) is 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)NC(=O)N1.
What is the InChIKey of 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PQJDGLRVKOWLNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-15(16(20-18(22)19-12)14-8-5-11-24-14)17(21)23-10-9-13-6-3-2-4-7-13/h2-8,11,16H,9-10H2,1H3,(H2,19,20,22)/t16-/m1/s1.
What are the key properties of 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 743217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).