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

C17H22ClN3O7S2 — CID 70855277

IUPAC5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-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)COCCC2S1(=O)=O
InChIInChI=1S/C17H22ClN3O7S2/c1-16(2,3)28-15(24)19-14-20-17(12-9(18)7-10(29-12)13(22)23)8-27-6-5-11(17)30(25,26)21(14)4/h7,11H,5-6,8H2,1-4H3,(H,22,23)(H,19,20,24)/t11?,17-/m0/s1
InChIKeySSMJBKQWYQSLLG-KLLZUTDZSA-N
MW479.96 g/mol
LogP2.24
Rot. Bonds2

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

5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (PubChem CID 70855277) has the molecular formula C17H22ClN3O7S2 and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
PubChem CID70855277
Molecular FormulaC17H22ClN3O7S2
Molecular Weight479.96 g/mol
Exact Mass479.06
IUPAC Name5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-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)COCCC2S1(=O)=O
InChIInChI=1S/C17H22ClN3O7S2/c1-16(2,3)28-15(24)19-14-20-17(12-9(18)7-10(29-12)13(22)23)8-27-6-5-11(17)30(25,26)21(14)4/h7,11H,5-6,8H2,1-4H3,(H,22,23)(H,19,20,24)/t11?,17-/m0/s1
InChIKeySSMJBKQWYQSLLG-KLLZUTDZSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 123687647
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
CID 130394936
methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate
CID 126633636
tert-butyl N-[(5S)-5-(3-chloro-5-formylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406531
5-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 78078159
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651
tert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123962560
5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
CID 123724736
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202341
tert-butyl N-[(4aS,7S)-4a-(5-amino-2-fluorophenyl)-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 89036683
tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate
CID 130394777

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid (CID 70855277) is 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-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)COCCC2S1(=O)=O.
What is the InChIKey of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
The InChIKey is SSMJBKQWYQSLLG-KLLZUTDZSA-N. The full InChI is InChI=1S/C17H22ClN3O7S2/c1-16(2,3)28-15(24)19-14-20-17(12-9(18)7-10(29-12)13(22)23)8-27-6-5-11(17)30(25,26)21(14)4/h7,11H,5-6,8H2,1-4H3,(H,22,23)(H,19,20,24)/t11?,17-/m0/s1.
What are the key properties of 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid?
5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid has a molecular weight of 479.96 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 70855277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).