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

C18H18N2O3S — CID 8810959

IUPACethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H18N2O3S/c1-3-23-17(21)15-11(2)19-18(22)20-16(15)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyJDWCTAMDDRPJNT-MRXNPFEDSA-N
MW342.42 g/mol
LogP3.61
Rot. Bonds4

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

ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8810959) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8810959
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H18N2O3S/c1-3-23-17(21)15-11(2)19-18(22)20-16(15)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyJDWCTAMDDRPJNT-MRXNPFEDSA-N
XLogP3.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4S)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871390
ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871387
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71552040
ethyl 4-(5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 19656376
methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52502345
ethyl 2-methyl-5-oxo-4-(5-phenylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51057318
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
2-methoxyethyl (4R)-6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7258816
diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057911
ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163121665

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8810959) is ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccccc2)s1.
What is the InChIKey of ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JDWCTAMDDRPJNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-23-17(21)15-11(2)19-18(22)20-16(15)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3,(H2,19,20,22)/t16-/m1/s1.
What are the key properties of ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.61, 4 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-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8810959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).