1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone

C17H14F3N3O2S2 — CID 168950923

IUPAC1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
SMILESCOc1ccc2nc(C(F)(F)F)nc(SCC(=O)c3ccc(CN)s3)c2c1
InChIInChI=1S/C17H14F3N3O2S2/c1-25-9-2-4-12-11(6-9)15(23-16(22-12)17(18,19)20)26-8-13(24)14-5-3-10(7-21)27-14/h2-6H,7-8,21H2,1H3
InChIKeyWVBHSSXFBDFXNR-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.15
Rot. Bonds6

About 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone

1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 168950923) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
PubChem CID168950923
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
SMILESCOc1ccc2nc(C(F)(F)F)nc(SCC(=O)c3ccc(CN)s3)c2c1
InChIInChI=1S/C17H14F3N3O2S2/c1-25-9-2-4-12-11(6-9)15(23-16(22-12)17(18,19)20)26-8-13(24)14-5-3-10(7-21)27-14/h2-6H,7-8,21H2,1H3
InChIKeyWVBHSSXFBDFXNR-UHFFFAOYSA-N
XLogP4.15
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone (CID 168950923) is 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone is COc1ccc2nc(C(F)(F)F)nc(SCC(=O)c3ccc(CN)s3)c2c1.
What is the InChIKey of 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is WVBHSSXFBDFXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-25-9-2-4-12-11(6-9)15(23-16(22-12)17(18,19)20)26-8-13(24)14-5-3-10(7-21)27-14/h2-6H,7-8,21H2,1H3.
What are the key properties of 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 413.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)thiophen-2-yl]-2-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 168950923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).