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

C20H16F3N3O2S — CID 166671729

IUPAC2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCSc4ccccc4C3)nc(OCC(F)(F)F)c2c1
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)12-28-18-15-9-13(11-27)5-6-16(15)24-19(25-18)26-7-8-29-17-4-2-1-3-14(17)10-26/h1-6,9,11H,7-8,10,12H2
InChIKeyOVASVROOOKQJHD-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.50
Rot. Bonds4

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

2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde (PubChem CID 166671729) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
PubChem CID166671729
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCSc4ccccc4C3)nc(OCC(F)(F)F)c2c1
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)12-28-18-15-9-13(11-27)5-6-16(15)24-19(25-18)26-7-8-29-17-4-2-1-3-14(17)10-26/h1-6,9,11H,7-8,10,12H2
InChIKeyOVASVROOOKQJHD-UHFFFAOYSA-N
XLogP4.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-Amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-(1,3-thiazolidin-3-yl)methanone
CID 87510967
[4-[2-Amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone
CID 87512322
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
CID 165369565
4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 165369570
4-(2,2,2-Trifluoroethoxy)quinazoline-6-carbaldehyde
CID 175818168
methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
CID 71254490
4-(benzyloxy)-2-(1-oxido-2,3-dihydro-1,4-benzothiazepin-4 (5H)-yl)quinazoline-6-carboxylic acid
CID 71255321
methyl 2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
CID 71255459
methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
CID 71255487
[4-(Benzyloxy)-2-(2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazolin-6-yl]methanol
CID 71255792
4-(benzyloxy)-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazoline-6-carboxylic acid
CID 86691434
4-(Benzyloxy)-2-(2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazoline-6-carbaldehyde
CID 86691435

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde (CID 166671729) is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde is O=Cc1ccc2nc(N3CCSc4ccccc4C3)nc(OCC(F)(F)F)c2c1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
The InChIKey is OVASVROOOKQJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c21-20(22,23)12-28-18-15-9-13(11-27)5-6-16(15)24-19(25-18)26-7-8-29-17-4-2-1-3-14(17)10-26/h1-6,9,11H,7-8,10,12H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde?
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde has a molecular weight of 419.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde is sourced from PubChem (CID 166671729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).