[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone

C20H15F3N2O3S — CID 42648241

IUPAC[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc3c(c(C(F)(F)F)c12)CCCC3
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)15-10-3-1-2-4-11(10)25-19-14(15)16(24)18(29-19)17(26)9-5-6-12-13(7-9)28-8-27-12/h5-7H,1-4,8,24H2
InChIKeyYDVFAWLEFXCESU-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.74
Rot. Bonds2

About [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone

[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 42648241) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID42648241
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc3c(c(C(F)(F)F)c12)CCCC3
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)15-10-3-1-2-4-11(10)25-19-14(15)16(24)18(29-19)17(26)9-5-6-12-13(7-9)28-8-27-12/h5-7H,1-4,8,24H2
InChIKeyYDVFAWLEFXCESU-UHFFFAOYSA-N
XLogP4.74
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone (CID 42648241) is [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone is Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc3c(c(C(F)(F)F)c12)CCCC3.
What is the InChIKey of [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is YDVFAWLEFXCESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c21-20(22,23)15-10-3-1-2-4-11(10)25-19-14(15)16(24)18(29-19)17(26)9-5-6-12-13(7-9)28-8-27-12/h5-7H,1-4,8,24H2.
What are the key properties of [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 420.41 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 42648241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).