2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C19H20N2O4S — CID 2324276

IUPAC2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@H](c2c(O)ccc3ccccc23)[C@H]1C(=O)OCCOC
InChIInChI=1S/C19H20N2O4S/c1-11-15(18(23)25-10-9-24-2)17(21-19(26)20-11)16-13-6-4-3-5-12(13)7-8-14(16)22/h3-8,15,17,22H,1,9-10H2,2H3,(H2,20,21,26)/t15-,17-/m0/s1
InChIKeyMEBDHRPUFDPRKD-RDJZCZTQSA-N
MW372.45 g/mol
LogP2.38
Rot. Bonds5

About 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2324276) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2324276
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@H](c2c(O)ccc3ccccc23)[C@H]1C(=O)OCCOC
InChIInChI=1S/C19H20N2O4S/c1-11-15(18(23)25-10-9-24-2)17(21-19(26)20-11)16-13-6-4-3-5-12(13)7-8-14(16)22/h3-8,15,17,22H,1,9-10H2,2H3,(H2,20,21,26)/t15-,17-/m0/s1
InChIKeyMEBDHRPUFDPRKD-RDJZCZTQSA-N
XLogP2.38
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2187922
2-methoxyethyl (4R,5S)-4-(2,6-dichlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2130169
2-methoxyethyl (4R,5S)-4-(2,4-dipropoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2392028
2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142518
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2169506
propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2830434
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
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
methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate
CID 98146235
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2324276) is 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N[C@H](c2c(O)ccc3ccccc23)[C@H]1C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is MEBDHRPUFDPRKD-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-11-15(18(23)25-10-9-24-2)17(21-19(26)20-11)16-13-6-4-3-5-12(13)7-8-14(16)22/h3-8,15,17,22H,1,9-10H2,2H3,(H2,20,21,26)/t15-,17-/m0/s1.
What are the key properties of 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2324276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).