6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride

C24H18ClF3N4O2S — CID 146308853

IUPAC6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cc3ccsc3cn2)nc2cc(C(F)(F)F)c(OCCCc3ccncc3)cc12
InChIInChI=1S/C24H17F3N4O2S.ClH/c25-24(26,27)17-12-18-16(11-20(17)33-8-1-2-14-3-6-28-7-4-14)23(32)31-22(30-18)19-10-15-5-9-34-21(15)13-29-19;/h3-7,9-13H,1-2,8H2,(H,30,31,32);1H
InChIKeyCPYKQXRRETURET-UHFFFAOYSA-N
MW518.95 g/mol
LogP6.05
Rot. Bonds6

About 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride

6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride (PubChem CID 146308853) has the molecular formula C24H18ClF3N4O2S and a molecular weight of 518.95 g/mol. Its IUPAC name is 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride
PubChem CID146308853
Molecular FormulaC24H18ClF3N4O2S
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC Name6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cc3ccsc3cn2)nc2cc(C(F)(F)F)c(OCCCc3ccncc3)cc12
InChIInChI=1S/C24H17F3N4O2S.ClH/c25-24(26,27)17-12-18-16(11-20(17)33-8-1-2-14-3-6-28-7-4-14)23(32)31-22(30-18)19-10-15-5-9-34-21(15)13-29-19;/h3-7,9-13H,1-2,8H2,(H,30,31,32);1H
InChIKeyCPYKQXRRETURET-UHFFFAOYSA-N
XLogP6.05
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride (CID 146308853) is 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(-c2cc3ccsc3cn2)nc2cc(C(F)(F)F)c(OCCCc3ccncc3)cc12.
What is the InChIKey of 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride?
The InChIKey is CPYKQXRRETURET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2S.ClH/c25-24(26,27)17-12-18-16(11-20(17)33-8-1-2-14-3-6-28-7-4-14)23(32)31-22(30-18)19-10-15-5-9-34-21(15)13-29-19;/h3-7,9-13H,1-2,8H2,(H,30,31,32);1H.
What are the key properties of 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride?
6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 518.95 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 146308853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).