(4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide

C17H20FNO3S — CID 118553334

IUPAC(4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide
SMILESC=C1N[C@@]2(c3ccccc3F)COC[C@H]2S(=O)(=O)C1(C)C1CC1
InChIInChI=1S/C17H20FNO3S/c1-11-16(2,12-7-8-12)23(20,21)15-9-22-10-17(15,19-11)13-5-3-4-6-14(13)18/h3-6,12,15,19H,1,7-10H2,2H3/t15-,16?,17-/m1/s1
InChIKeyXDGNEIVUAMGPMG-PWZMFNOBSA-N
MW337.42 g/mol
LogP2.12
Rot. Bonds2

About (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide

(4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide (PubChem CID 118553334) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide.

Molecular Properties

Compound Name(4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide
PubChem CID118553334
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC Name(4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide
SMILESC=C1N[C@@]2(c3ccccc3F)COC[C@H]2S(=O)(=O)C1(C)C1CC1
InChIInChI=1S/C17H20FNO3S/c1-11-16(2,12-7-8-12)23(20,21)15-9-22-10-17(15,19-11)13-5-3-4-6-14(13)18/h3-6,12,15,19H,1,7-10H2,2H3/t15-,16?,17-/m1/s1
InChIKeyXDGNEIVUAMGPMG-PWZMFNOBSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide?
The IUPAC name of (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide (CID 118553334) is (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide.
What is the SMILES notation for (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide?
The canonical SMILES for (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide is C=C1N[C@@]2(c3ccccc3F)COC[C@H]2S(=O)(=O)C1(C)C1CC1.
What is the InChIKey of (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide?
The InChIKey is XDGNEIVUAMGPMG-PWZMFNOBSA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-11-16(2,12-7-8-12)23(20,21)15-9-22-10-17(15,19-11)13-5-3-4-6-14(13)18/h3-6,12,15,19H,1,7-10H2,2H3/t15-,16?,17-/m1/s1.
What are the key properties of (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide?
(4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide has a molecular weight of 337.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2-cyclopropyl-4a-(2-fluorophenyl)-2-methyl-3-methylidene-4,5,7,7a-tetrahydrofuro[3,4-b][1,4]thiazine 1,1-dioxide is sourced from PubChem (CID 118553334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).