5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid

C17H22ClN3O7S2 — CID 70855517

IUPAC5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[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)CCCOC2S1(=O)=O
InChIInChI=1S/C17H22ClN3O7S2/c1-16(2,3)28-15(24)19-14-20-17(11-9(18)8-10(29-11)12(22)23)6-5-7-27-13(17)30(25,26)21(14)4/h8,13H,5-7H2,1-4H3,(H,22,23)(H,19,20,24)/t13?,17-/m1/s1
InChIKeyTVXDDEZRXCWOEG-LRHAYUFXSA-N
MW479.96 g/mol
LogP2.59
Rot. Bonds2

About 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[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-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (PubChem CID 70855517) has the molecular formula C17H22ClN3O7S2 and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[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-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
PubChem CID70855517
Molecular FormulaC17H22ClN3O7S2
Molecular Weight479.96 g/mol
Exact Mass479.06
IUPAC Name5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[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)CCCOC2S1(=O)=O
InChIInChI=1S/C17H22ClN3O7S2/c1-16(2,3)28-15(24)19-14-20-17(11-9(18)8-10(29-11)12(22)23)6-5-7-27-13(17)30(25,26)21(14)4/h8,13H,5-7H2,1-4H3,(H,22,23)(H,19,20,24)/t13?,17-/m1/s1
InChIKeyTVXDDEZRXCWOEG-LRHAYUFXSA-N
XLogP2.59
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-5,6,7,8a-tetrahydropyrano[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-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (CID 70855517) is 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[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-5,6,7,8a-tetrahydropyrano[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-5,6,7,8a-tetrahydropyrano[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)CCCOC2S1(=O)=O.
What is the InChIKey of 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The InChIKey is TVXDDEZRXCWOEG-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H22ClN3O7S2/c1-16(2,3)28-15(24)19-14-20-17(11-9(18)8-10(29-11)12(22)23)6-5-7-27-13(17)30(25,26)21(14)4/h8,13H,5-7H2,1-4H3,(H,22,23)(H,19,20,24)/t13?,17-/m1/s1.
What are the key properties of 5-[(4aR)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,6,7,8a-tetrahydropyrano[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-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid has a molecular weight of 479.96 g/mol, XLogP of 2.59, 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-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 70855517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).