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

C17H19N3O3S2 — CID 7633950

IUPACethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSC2=Nc3ccccc3CS2)NC(=O)N[C@H]1C
InChIInChI=1S/C17H19N3O3S2/c1-3-23-15(21)14-10(2)18-16(22)19-13(14)9-25-17-20-12-7-5-4-6-11(12)8-24-17/h4-7,10H,3,8-9H2,1-2H3,(H2,18,19,22)/t10-/m0/s1
InChIKeyGCLICKXZGJXJRW-JTQLQIEISA-N
MW377.49 g/mol
LogP3.17
Rot. Bonds4

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

ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7633950) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7633950
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Nameethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSC2=Nc3ccccc3CS2)NC(=O)N[C@H]1C
InChIInChI=1S/C17H19N3O3S2/c1-3-23-15(21)14-10(2)18-16(22)19-13(14)9-25-17-20-12-7-5-4-6-11(12)8-24-17/h4-7,10H,3,8-9H2,1-2H3,(H2,18,19,22)/t10-/m0/s1
InChIKeyGCLICKXZGJXJRW-JTQLQIEISA-N
XLogP3.17
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-4-methyl-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30765982
ethyl (4S)-6-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7892363
ethyl (4S)-4-methyl-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7254866
ethyl (4R)-4-methyl-2-oxo-6-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7467374
ethyl (4S)-4-methyl-6-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7224590
ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41087774
ethyl (4R)-4-methyl-6-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7263041
ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47094031
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 (4S)-6-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7532819
ethyl 6-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55385631
ethyl 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18203581

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7633950) is ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSC2=Nc3ccccc3CS2)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GCLICKXZGJXJRW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-3-23-15(21)14-10(2)18-16(22)19-13(14)9-25-17-20-12-7-5-4-6-11(12)8-24-17/h4-7,10H,3,8-9H2,1-2H3,(H2,18,19,22)/t10-/m0/s1.
What are the key properties of ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7633950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).