(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide

C18H19N3O4S — CID 95137977

IUPAC(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H](Cc2nc(C3CC3)nn2-c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H19N3O4S/c22-26(23)8-5-12(11-26)9-17-19-18(13-1-2-13)20-21(17)14-3-4-15-16(10-14)25-7-6-24-15/h3-5,8,10,12-13H,1-2,6-7,9,11H2/t12-/m1/s1
InChIKeyWCVVVSXCYNNJEY-GFCCVEGCSA-N
MW373.43 g/mol
LogP2.02
Rot. Bonds4

About (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide

(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 95137977) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
PubChem CID95137977
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H](Cc2nc(C3CC3)nn2-c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H19N3O4S/c22-26(23)8-5-12(11-26)9-17-19-18(13-1-2-13)20-21(17)14-3-4-15-16(10-14)25-7-6-24-15/h3-5,8,10,12-13H,1-2,6-7,9,11H2/t12-/m1/s1
InChIKeyWCVVVSXCYNNJEY-GFCCVEGCSA-N
XLogP2.02
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide (CID 95137977) is (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=C[C@H](Cc2nc(C3CC3)nn2-c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is WCVVVSXCYNNJEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-26(23)8-5-12(11-26)9-17-19-18(13-1-2-13)20-21(17)14-3-4-15-16(10-14)25-7-6-24-15/h3-5,8,10,12-13H,1-2,6-7,9,11H2/t12-/m1/s1.
What are the key properties of (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 373.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 95137977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).