5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide

C17H17ClFN5O4S2 — CID 71467722

IUPAC5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(F)n4)cc3Cl)COCCC2S1(=O)=O
InChIInChI=1S/C17H17ClFN5O4S2/c1-24-16(20)23-17(8-28-6-5-11(17)30(24,26)27)14-9(18)7-10(29-14)15(25)22-13-4-2-3-12(19)21-13/h2-4,7,11H,5-6,8H2,1H3,(H2,20,23)(H,21,22,25)/t11?,17-/m0/s1
InChIKeyJVEVLIZLMMJITO-KLLZUTDZSA-N
MW473.94 g/mol
LogP1.76
Rot. Bonds3

About 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide

5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 71467722) has the molecular formula C17H17ClFN5O4S2 and a molecular weight of 473.94 g/mol. Its IUPAC name is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID71467722
Molecular FormulaC17H17ClFN5O4S2
Molecular Weight473.94 g/mol
Exact Mass473.04
IUPAC Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(F)n4)cc3Cl)COCCC2S1(=O)=O
InChIInChI=1S/C17H17ClFN5O4S2/c1-24-16(20)23-17(8-28-6-5-11(17)30(24,26)27)14-9(18)7-10(29-14)15(25)22-13-4-2-3-12(19)21-13/h2-4,7,11H,5-6,8H2,1H3,(H2,20,23)(H,21,22,25)/t11?,17-/m0/s1
InChIKeyJVEVLIZLMMJITO-KLLZUTDZSA-N
XLogP1.76
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide (CID 71467722) is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide is CN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(F)n4)cc3Cl)COCCC2S1(=O)=O.
What is the InChIKey of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is JVEVLIZLMMJITO-KLLZUTDZSA-N. The full InChI is InChI=1S/C17H17ClFN5O4S2/c1-24-16(20)23-17(8-28-6-5-11(17)30(24,26)27)14-9(18)7-10(29-14)15(25)22-13-4-2-3-12(19)21-13/h2-4,7,11H,5-6,8H2,1H3,(H2,20,23)(H,21,22,25)/t11?,17-/m0/s1.
What are the key properties of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 71467722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).