ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H21N3O3S2 — CID 7837155

IUPACethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccccc3)cs2)NC(=O)N[C@H]1CC
InChIInChI=1S/C19H21N3O3S2/c1-3-13-16(17(23)25-4-2)15(21-18(24)20-13)11-27-19-22-14(10-26-19)12-8-6-5-7-9-12/h5-10,13H,3-4,11H2,1-2H3,(H2,20,21,24)/t13-/m0/s1
InChIKeySVHXQEOTJCNFHE-ZDUSSCGKSA-N
MW403.53 g/mol
LogP3.81
Rot. Bonds7

About ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7837155) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7837155
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Nameethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccccc3)cs2)NC(=O)N[C@H]1CC
InChIInChI=1S/C19H21N3O3S2/c1-3-13-16(17(23)25-4-2)15(21-18(24)20-13)11-27-19-22-14(10-26-19)12-8-6-5-7-9-12/h5-10,13H,3-4,11H2,1-2H3,(H2,20,21,24)/t13-/m0/s1
InChIKeySVHXQEOTJCNFHE-ZDUSSCGKSA-N
XLogP3.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
ethyl (4S)-4-ethyl-6-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7818500
ethyl 6-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24573831
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976517
ethyl 4-ethyl-2-oxo-6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18206280
ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7826579
ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8706672
ethyl (4S)-6-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8023516
ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7806591

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7837155) is ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc(-c3ccccc3)cs2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SVHXQEOTJCNFHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-3-13-16(17(23)25-4-2)15(21-18(24)20-13)11-27-19-22-14(10-26-19)12-8-6-5-7-9-12/h5-10,13H,3-4,11H2,1-2H3,(H2,20,21,24)/t13-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7837155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).