2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole

C18H12F3N3O3S — CID 21003525

IUPAC2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole
SMILESCOc1cc2nc(C(F)(F)F)nc(Sc3nc4ccccc4o3)c2cc1OC
InChIInChI=1S/C18H12F3N3O3S/c1-25-13-7-9-11(8-14(13)26-2)22-16(18(19,20)21)24-15(9)28-17-23-10-5-3-4-6-12(10)27-17/h3-8H,1-2H3
InChIKeyPTFRDJYRIJYHQX-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.96
Rot. Bonds4

About 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole

2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole (PubChem CID 21003525) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole
PubChem CID21003525
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole
SMILESCOc1cc2nc(C(F)(F)F)nc(Sc3nc4ccccc4o3)c2cc1OC
InChIInChI=1S/C18H12F3N3O3S/c1-25-13-7-9-11(8-14(13)26-2)22-16(18(19,20)21)24-15(9)28-17-23-10-5-3-4-6-12(10)27-17/h3-8H,1-2H3
InChIKeyPTFRDJYRIJYHQX-UHFFFAOYSA-N
XLogP4.96
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole (CID 21003525) is 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole is COc1cc2nc(C(F)(F)F)nc(Sc3nc4ccccc4o3)c2cc1OC.
What is the InChIKey of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole?
The InChIKey is PTFRDJYRIJYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c1-25-13-7-9-11(8-14(13)26-2)22-16(18(19,20)21)24-15(9)28-17-23-10-5-3-4-6-12(10)27-17/h3-8H,1-2H3.
What are the key properties of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole?
2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole has a molecular weight of 407.37 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 21003525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).