methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate

C18H21N3O5S2 — CID 42585204

IUPACmethyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C18H21N3O5S2/c1-26-18(23)17-15(8-11-27-17)19-16(22)13-21-10-5-9-20(28(21,24)25)12-14-6-3-2-4-7-14/h2-4,6-8,11H,5,9-10,12-13H2,1H3,(H,19,22)
InChIKeyBPJDHQZXBUPIPF-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.93
Rot. Bonds6

About methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 42585204) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID42585204
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Namemethyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C18H21N3O5S2/c1-26-18(23)17-15(8-11-27-17)19-16(22)13-21-10-5-9-20(28(21,24)25)12-14-6-3-2-4-7-14/h2-4,6-8,11H,5,9-10,12-13H2,1H3,(H,19,22)
InChIKeyBPJDHQZXBUPIPF-UHFFFAOYSA-N
XLogP1.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate (CID 42585204) is methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is BPJDHQZXBUPIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-26-18(23)17-15(8-11-27-17)19-16(22)13-21-10-5-9-20(28(21,24)25)12-14-6-3-2-4-7-14/h2-4,6-8,11H,5,9-10,12-13H2,1H3,(H,19,22).
What are the key properties of methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 42585204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).