methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate

C19H23N3O6S2 — CID 42585807

IUPACmethyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccc(OC)cc2)S1(=O)=O
InChIInChI=1S/C19H23N3O6S2/c1-27-15-6-4-14(5-7-15)12-21-9-3-10-22(30(21,25)26)13-17(23)20-16-8-11-29-18(16)19(24)28-2/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,20,23)
InChIKeyXOFXGETUWDYPPG-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.93
Rot. Bonds7

About methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 42585807) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID42585807
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Namemethyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccc(OC)cc2)S1(=O)=O
InChIInChI=1S/C19H23N3O6S2/c1-27-15-6-4-14(5-7-15)12-21-9-3-10-22(30(21,25)26)13-17(23)20-16-8-11-29-18(16)19(24)28-2/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,20,23)
InChIKeyXOFXGETUWDYPPG-UHFFFAOYSA-N
XLogP1.93
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 42585807) is methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccc(OC)cc2)S1(=O)=O.
What is the InChIKey of methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is XOFXGETUWDYPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-27-15-6-4-14(5-7-15)12-21-9-3-10-22(30(21,25)26)13-17(23)20-16-8-11-29-18(16)19(24)28-2/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 42585807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).