(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

C22H22ClFN4O5S — CID 166657574

IUPAC(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESC=C(OC)[C@@H]1OC[C@]2(c3cc(Oc4cnccc4Cl)ccc3F)N=C(N)N(C)S(=O)(=O)[C@@H]2C1=C
InChIInChI=1S/C22H22ClFN4O5S/c1-12-19(13(2)31-4)32-11-22(20(12)34(29,30)28(3)21(25)27-22)15-9-14(5-6-17(15)24)33-18-10-26-8-7-16(18)23/h5-10,19-20H,1-2,11H2,3-4H3,(H2,25,27)/t19-,20-,22-/m1/s1
InChIKeyCMIPCIZUBLGDKP-KCZVDYSFSA-N
MW508.96 g/mol
LogP2.94
Rot. Bonds5

About (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 166657574) has the molecular formula C22H22ClFN4O5S and a molecular weight of 508.96 g/mol. Its IUPAC name is (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID166657574
Molecular FormulaC22H22ClFN4O5S
Molecular Weight508.96 g/mol
Exact Mass508.10
IUPAC Name(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESC=C(OC)[C@@H]1OC[C@]2(c3cc(Oc4cnccc4Cl)ccc3F)N=C(N)N(C)S(=O)(=O)[C@@H]2C1=C
InChIInChI=1S/C22H22ClFN4O5S/c1-12-19(13(2)31-4)32-11-22(20(12)34(29,30)28(3)21(25)27-22)15-9-14(5-6-17(15)24)33-18-10-26-8-7-16(18)23/h5-10,19-20H,1-2,11H2,3-4H3,(H2,25,27)/t19-,20-,22-/m1/s1
InChIKeyCMIPCIZUBLGDKP-KCZVDYSFSA-N
XLogP2.94
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (CID 166657574) is (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is C=C(OC)[C@@H]1OC[C@]2(c3cc(Oc4cnccc4Cl)ccc3F)N=C(N)N(C)S(=O)(=O)[C@@H]2C1=C.
What is the InChIKey of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is CMIPCIZUBLGDKP-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S/c1-12-19(13(2)31-4)32-11-22(20(12)34(29,30)28(3)21(25)27-22)15-9-14(5-6-17(15)24)33-18-10-26-8-7-16(18)23/h5-10,19-20H,1-2,11H2,3-4H3,(H2,25,27)/t19-,20-,22-/m1/s1.
What are the key properties of (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 508.96 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 166657574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).