2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C54H50N6O6S2 — CID 87374075

IUPAC2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cccc3)cc2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(-n3cccc3)c2)C1c1cccs1
InChIInChI=1S/2C27H25N3O3S/c1-33-16-15-30-25(23-12-7-17-34-23)24(21-10-2-3-11-22(21)27(30)32)26(31)28-19-8-6-9-20(18-19)29-13-4-5-14-29;1-33-17-16-30-25(23-9-6-18-34-23)24(21-7-2-3-8-22(21)27(30)32)26(31)28-19-10-12-20(13-11-19)29-14-4-5-15-29/h2-14,17-18,24-25H,15-16H2,1H3,(H,28,31);2-15,18,24-25H,16-17H2,1H3,(H,28,31)
InChIKeyUPZYTDYUDGZFBA-UHFFFAOYSA-N
MW943.16 g/mol
LogP10.21
Rot. Bonds14

About 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87374075) has the molecular formula C54H50N6O6S2 and a molecular weight of 943.16 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87374075
Molecular FormulaC54H50N6O6S2
Molecular Weight943.16 g/mol
Exact Mass942.32
IUPAC Name2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cccc3)cc2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(-n3cccc3)c2)C1c1cccs1
InChIInChI=1S/2C27H25N3O3S/c1-33-16-15-30-25(23-12-7-17-34-23)24(21-10-2-3-11-22(21)27(30)32)26(31)28-19-8-6-9-20(18-19)29-13-4-5-14-29;1-33-17-16-30-25(23-9-6-18-34-23)24(21-7-2-3-8-22(21)27(30)32)26(31)28-19-10-12-20(13-11-19)29-14-4-5-15-29/h2-14,17-18,24-25H,15-16H2,1H3,(H,28,31);2-15,18,24-25H,16-17H2,1H3,(H,28,31)
InChIKeyUPZYTDYUDGZFBA-UHFFFAOYSA-N
XLogP10.21
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 87374075) is 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cccc3)cc2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(-n3cccc3)c2)C1c1cccs1.
What is the InChIKey of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UPZYTDYUDGZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25N3O3S/c1-33-16-15-30-25(23-12-7-17-34-23)24(21-10-2-3-11-22(21)27(30)32)26(31)28-19-8-6-9-20(18-19)29-13-4-5-14-29;1-33-17-16-30-25(23-9-6-18-34-23)24(21-7-2-3-8-22(21)27(30)32)26(31)28-19-10-12-20(13-11-19)29-14-4-5-15-29/h2-14,17-18,24-25H,15-16H2,1H3,(H,28,31);2-15,18,24-25H,16-17H2,1H3,(H,28,31).
What are the key properties of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 943.16 g/mol, XLogP of 10.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87374075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).