6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride

C27H28ClF3N2O3S — CID 24803249

IUPAC6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride
SMILESCOc1cc(N2CCc3cc(-c4ccc(C(F)(F)F)cc4)sc3C2=O)ccc1OCCN1CCCC1.Cl
InChIInChI=1S/C27H27F3N2O3S.ClH/c1-34-23-17-21(8-9-22(23)35-15-14-31-11-2-3-12-31)32-13-10-19-16-24(36-25(19)26(32)33)18-4-6-20(7-5-18)27(28,29)30;/h4-9,16-17H,2-3,10-15H2,1H3;1H
InChIKeyURHAUZYRQVLIHR-UHFFFAOYSA-N
MW553.05 g/mol
LogP6.54
Rot. Bonds7

About 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride

6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride (PubChem CID 24803249) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride.

Molecular Properties

Compound Name6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride
PubChem CID24803249
Molecular FormulaC27H28ClF3N2O3S
Molecular Weight553.05 g/mol
Exact Mass552.15
IUPAC Name6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride
SMILESCOc1cc(N2CCc3cc(-c4ccc(C(F)(F)F)cc4)sc3C2=O)ccc1OCCN1CCCC1.Cl
InChIInChI=1S/C27H27F3N2O3S.ClH/c1-34-23-17-21(8-9-22(23)35-15-14-31-11-2-3-12-31)32-13-10-19-16-24(36-25(19)26(32)33)18-4-6-20(7-5-18)27(28,29)30;/h4-9,16-17H,2-3,10-15H2,1H3;1H
InChIKeyURHAUZYRQVLIHR-UHFFFAOYSA-N
XLogP6.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride?
The IUPAC name of 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride (CID 24803249) is 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride.
What is the SMILES notation for 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride?
The canonical SMILES for 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride is COc1cc(N2CCc3cc(-c4ccc(C(F)(F)F)cc4)sc3C2=O)ccc1OCCN1CCCC1.Cl.
What is the InChIKey of 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride?
The InChIKey is URHAUZYRQVLIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S.ClH/c1-34-23-17-21(8-9-22(23)35-15-14-31-11-2-3-12-31)32-13-10-19-16-24(36-25(19)26(32)33)18-4-6-20(7-5-18)27(28,29)30;/h4-9,16-17H,2-3,10-15H2,1H3;1H.
What are the key properties of 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride?
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride has a molecular weight of 553.05 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride is sourced from PubChem (CID 24803249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).