5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid

C16H20ClN3O7S2 — CID 70855231

IUPAC5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3sc(C(=O)O)cc3Cl)CCOC2S1(=O)=O
InChIInChI=1S/C16H20ClN3O7S2/c1-15(2,3)27-14(23)18-13-19-16(10-8(17)7-9(28-10)11(21)22)5-6-26-12(16)29(24,25)20(13)4/h7,12H,5-6H2,1-4H3,(H,21,22)(H,18,19,23)/t12?,16-/m1/s1
InChIKeyBLOXIWQYTCYCCP-PVQCJRHBSA-N
MW465.94 g/mol
LogP2.20
Rot. Bonds2

About 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid

5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (PubChem CID 70855231) has the molecular formula C16H20ClN3O7S2 and a molecular weight of 465.94 g/mol. Its IUPAC name is 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
PubChem CID70855231
Molecular FormulaC16H20ClN3O7S2
Molecular Weight465.94 g/mol
Exact Mass465.04
IUPAC Name5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3sc(C(=O)O)cc3Cl)CCOC2S1(=O)=O
InChIInChI=1S/C16H20ClN3O7S2/c1-15(2,3)27-14(23)18-13-19-16(10-8(17)7-9(28-10)11(21)22)5-6-26-12(16)29(24,25)20(13)4/h7,12H,5-6H2,1-4H3,(H,21,22)(H,18,19,23)/t12?,16-/m1/s1
InChIKeyBLOXIWQYTCYCCP-PVQCJRHBSA-N
XLogP2.20
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (CID 70855231) is 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is CN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3sc(C(=O)O)cc3Cl)CCOC2S1(=O)=O.
What is the InChIKey of 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The InChIKey is BLOXIWQYTCYCCP-PVQCJRHBSA-N. The full InChI is InChI=1S/C16H20ClN3O7S2/c1-15(2,3)27-14(23)18-13-19-16(10-8(17)7-9(28-10)11(21)22)5-6-26-12(16)29(24,25)20(13)4/h7,12H,5-6H2,1-4H3,(H,21,22)(H,18,19,23)/t12?,16-/m1/s1.
What are the key properties of 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid has a molecular weight of 465.94 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 70855231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).