7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H23FN2O4S — CID 46208919

IUPAC7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2cc(F)ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C24H23FN2O4S/c1-30-11-10-27-22(20-7-4-12-32-20)21(18-9-8-15(25)13-19(18)24(27)29)23(28)26-16-5-3-6-17(14-16)31-2/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,26,28)
InChIKeyDQKFLFBPRQBRAF-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.46
Rot. Bonds7

About 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46208919) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46208919
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2cc(F)ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C24H23FN2O4S/c1-30-11-10-27-22(20-7-4-12-32-20)21(18-9-8-15(25)13-19(18)24(27)29)23(28)26-16-5-3-6-17(14-16)31-2/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,26,28)
InChIKeyDQKFLFBPRQBRAF-UHFFFAOYSA-N
XLogP4.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 46208919) is 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2cc(F)ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1.
What is the InChIKey of 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DQKFLFBPRQBRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-30-11-10-27-22(20-7-4-12-32-20)21(18-9-8-15(25)13-19(18)24(27)29)23(28)26-16-5-3-6-17(14-16)31-2/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,26,28).
What are the key properties of 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46208919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).