2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C13H15BrN2O3S2 — CID 2055633

IUPAC2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(Br)s2)[C@H]1C(=O)OCCSC
InChIInChI=1S/C13H15BrN2O3S2/c1-7-10(12(17)19-5-6-20-2)11(16-13(18)15-7)8-3-4-9(14)21-8/h3-4,10-11H,1,5-6H2,2H3,(H2,15,16,18)/t10-,11+/m0/s1
InChIKeyDKZIKENHJBZFDI-WDEREUQCSA-N
MW391.31 g/mol
LogP2.90
Rot. Bonds5

About 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2055633) has the molecular formula C13H15BrN2O3S2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2055633
Molecular FormulaC13H15BrN2O3S2
Molecular Weight391.31 g/mol
Exact Mass389.97
IUPAC Name2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(Br)s2)[C@H]1C(=O)OCCSC
InChIInChI=1S/C13H15BrN2O3S2/c1-7-10(12(17)19-5-6-20-2)11(16-13(18)15-7)8-3-4-9(14)21-8/h3-4,10-11H,1,5-6H2,2H3,(H2,15,16,18)/t10-,11+/m0/s1
InChIKeyDKZIKENHJBZFDI-WDEREUQCSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059530
2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054910
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059592
propyl (4S,5S)-4-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170708
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
2-methoxyethyl (4R,5S)-4-(2,6-dichlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2130169
2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2429272
ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3479126
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2053245
propan-2-yl 6-(5-bromothiophen-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921281

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2055633) is 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2ccc(Br)s2)[C@H]1C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is DKZIKENHJBZFDI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15BrN2O3S2/c1-7-10(12(17)19-5-6-20-2)11(16-13(18)15-7)8-3-4-9(14)21-8/h3-4,10-11H,1,5-6H2,2H3,(H2,15,16,18)/t10-,11+/m0/s1.
What are the key properties of 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2055633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).