2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde

C20H16F3N3O4S — CID 165369565

IUPAC2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(OCC(F)(F)F)c2c1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)12-30-18-15-9-13(11-27)5-6-16(15)24-19(25-18)26-7-8-31(28,29)17-4-2-1-3-14(17)10-26/h1-6,9,11H,7-8,10,12H2
InChIKeyDMYTUAYBTPQUNU-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.18
Rot. Bonds4

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde (PubChem CID 165369565) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde.

Molecular Properties

Compound Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
PubChem CID165369565
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(OCC(F)(F)F)c2c1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)12-30-18-15-9-13(11-27)5-6-16(15)24-19(25-18)26-7-8-31(28,29)17-4-2-1-3-14(17)10-26/h1-6,9,11H,7-8,10,12H2
InChIKeyDMYTUAYBTPQUNU-UHFFFAOYSA-N
XLogP3.18
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde (CID 165369565) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde.
What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde is O=Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(OCC(F)(F)F)c2c1.
What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
The InChIKey is DMYTUAYBTPQUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c21-20(22,23)12-30-18-15-9-13(11-27)5-6-16(15)24-19(25-18)26-7-8-31(28,29)17-4-2-1-3-14(17)10-26/h1-6,9,11H,7-8,10,12H2.
What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde has a molecular weight of 451.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde is sourced from PubChem (CID 165369565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).