methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate

C16H22ClN3O6S2 — CID 134423193

IUPACmethyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C16H22ClN3O6S2/c1-15(2,3)26-14(22)18-13-19-16(4,8-28(23,24)20(13)5)11-9(17)7-10(27-11)12(21)25-6/h7H,8H2,1-6H3,(H,18,19,22)/t16-/m0/s1
InChIKeyVZMVKGQSYJLVJQ-INIZCTEOSA-N
MW451.95 g/mol
LogP2.56
Rot. Bonds2

About methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate

methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate (PubChem CID 134423193) has the molecular formula C16H22ClN3O6S2 and a molecular weight of 451.95 g/mol. Its IUPAC name is methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate
PubChem CID134423193
Molecular FormulaC16H22ClN3O6S2
Molecular Weight451.95 g/mol
Exact Mass451.06
IUPAC Namemethyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C16H22ClN3O6S2/c1-15(2,3)26-14(22)18-13-19-16(4,8-28(23,24)20(13)5)11-9(17)7-10(27-11)12(21)25-6/h7H,8H2,1-6H3,(H,18,19,22)/t16-/m0/s1
InChIKeyVZMVKGQSYJLVJQ-INIZCTEOSA-N
XLogP2.56
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate (CID 134423193) is methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate is COC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)s1.
What is the InChIKey of methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate?
The InChIKey is VZMVKGQSYJLVJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22ClN3O6S2/c1-15(2,3)26-14(22)18-13-19-16(4,8-28(23,24)20(13)5)11-9(17)7-10(27-11)12(21)25-6/h7H,8H2,1-6H3,(H,18,19,22)/t16-/m0/s1.
What are the key properties of methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate?
methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 134423193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).