5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H22F2N2O4S — CID 46207556

IUPAC5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2c(F)ccc(F)c2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C24H22F2N2O4S/c1-31-11-10-28-22(18-7-4-12-33-18)21(19-16(25)8-9-17(26)20(19)24(28)30)23(29)27-14-5-3-6-15(13-14)32-2/h3-9,12-13,21-22H,10-11H2,1-2H3,(H,27,29)
InChIKeyUERRDAJERWTCKK-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.60
Rot. Bonds7

About 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46207556) has the molecular formula C24H22F2N2O4S and a molecular weight of 472.51 g/mol. Its IUPAC name is 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46207556
Molecular FormulaC24H22F2N2O4S
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Name5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2c(F)ccc(F)c2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C24H22F2N2O4S/c1-31-11-10-28-22(18-7-4-12-33-18)21(19-16(25)8-9-17(26)20(19)24(28)30)23(29)27-14-5-3-6-15(13-14)32-2/h3-9,12-13,21-22H,10-11H2,1-2H3,(H,27,29)
InChIKeyUERRDAJERWTCKK-UHFFFAOYSA-N
XLogP4.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 46207556) is 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2c(F)ccc(F)c2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1.
What is the InChIKey of 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UERRDAJERWTCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O4S/c1-31-11-10-28-22(18-7-4-12-33-18)21(19-16(25)8-9-17(26)20(19)24(28)30)23(29)27-14-5-3-6-15(13-14)32-2/h3-9,12-13,21-22H,10-11H2,1-2H3,(H,27,29).
What are the key properties of 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46207556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).