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

C25H25FN2O4S — CID 46207557

IUPAC8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2c(ccc(C)c2F)C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C25H25FN2O4S/c1-15-9-10-18-20(22(15)26)25(30)28(11-12-31-2)23(19-8-5-13-33-19)21(18)24(29)27-16-6-4-7-17(14-16)32-3/h4-10,13-14,21,23H,11-12H2,1-3H3,(H,27,29)
InChIKeySUVCNUCAYLCSLT-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.77
Rot. Bonds7

About 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46207557) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46207557
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2c(ccc(C)c2F)C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C25H25FN2O4S/c1-15-9-10-18-20(22(15)26)25(30)28(11-12-31-2)23(19-8-5-13-33-19)21(18)24(29)27-16-6-4-7-17(14-16)32-3/h4-10,13-14,21,23H,11-12H2,1-3H3,(H,27,29)
InChIKeySUVCNUCAYLCSLT-UHFFFAOYSA-N
XLogP4.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 46207557) is 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2c(ccc(C)c2F)C(C(=O)Nc2cccc(OC)c2)C1c1cccs1.
What is the InChIKey of 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SUVCNUCAYLCSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-15-9-10-18-20(22(15)26)25(30)28(11-12-31-2)23(19-8-5-13-33-19)21(18)24(29)27-16-6-4-7-17(14-16)32-3/h4-10,13-14,21,23H,11-12H2,1-3H3,(H,27,29).
What are the key properties of 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46207557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).