4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C20H16F5N3O3S — CID 165369570

IUPAC4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(OCC(F)(F)F)c3cc(C(F)F)ccc3n2)Cc2ccccc21
InChIInChI=1S/C20H16F5N3O3S/c21-17(22)12-5-6-15-14(9-12)18(31-11-20(23,24)25)27-19(26-15)28-7-8-32(29,30)16-4-2-1-3-13(16)10-28/h1-6,9,17H,7-8,10-11H2
InChIKeyGTCZDPVMACVADN-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.30
Rot. Bonds4

About 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 165369570) has the molecular formula C20H16F5N3O3S and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID165369570
Molecular FormulaC20H16F5N3O3S
Molecular Weight473.42 g/mol
Exact Mass473.08
IUPAC Name4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(OCC(F)(F)F)c3cc(C(F)F)ccc3n2)Cc2ccccc21
InChIInChI=1S/C20H16F5N3O3S/c21-17(22)12-5-6-15-14(9-12)18(31-11-20(23,24)25)27-19(26-15)28-7-8-32(29,30)16-4-2-1-3-13(16)10-28/h1-6,9,17H,7-8,10-11H2
InChIKeyGTCZDPVMACVADN-UHFFFAOYSA-N
XLogP4.30
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 165369570) is 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is O=S1(=O)CCN(c2nc(OCC(F)(F)F)c3cc(C(F)F)ccc3n2)Cc2ccccc21.
What is the InChIKey of 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is GTCZDPVMACVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O3S/c21-17(22)12-5-6-15-14(9-12)18(31-11-20(23,24)25)27-19(26-15)28-7-8-32(29,30)16-4-2-1-3-13(16)10-28/h1-6,9,17H,7-8,10-11H2.
What are the key properties of 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 473.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 165369570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).