ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate

C18H22N2O4S — CID 156831318

IUPACethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESC#CCCCN1C=C(C(=O)OCC)C(c2ccccc2)N(C)S1(=O)=O
InChIInChI=1S/C18H22N2O4S/c1-4-6-10-13-20-14-16(18(21)24-5-2)17(19(3)25(20,22)23)15-11-8-7-9-12-15/h1,7-9,11-12,14,17H,5-6,10,13H2,2-3H3
InChIKeyKTYYNCJPFONSSW-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.08
Rot. Bonds6

About ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate

ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 156831318) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID156831318
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESC#CCCCN1C=C(C(=O)OCC)C(c2ccccc2)N(C)S1(=O)=O
InChIInChI=1S/C18H22N2O4S/c1-4-6-10-13-20-14-16(18(21)24-5-2)17(19(3)25(20,22)23)15-11-8-7-9-12-15/h1,7-9,11-12,14,17H,5-6,10,13H2,2-3H3
InChIKeyKTYYNCJPFONSSW-UHFFFAOYSA-N
XLogP2.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate (CID 156831318) is ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate is C#CCCCN1C=C(C(=O)OCC)C(c2ccccc2)N(C)S1(=O)=O.
What is the InChIKey of ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is KTYYNCJPFONSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-6-10-13-20-14-16(18(21)24-5-2)17(19(3)25(20,22)23)15-11-8-7-9-12-15/h1,7-9,11-12,14,17H,5-6,10,13H2,2-3H3.
What are the key properties of ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 156831318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).