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

C27H25N3O3S — CID 67366616

IUPAC2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(-n3cccc3)c2)C1c1cccs1
InChIInChI=1S/C27H25N3O3S/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/h2-14,17-18,24-25H,15-16H2,1H3,(H,28,31)
InChIKeyMSMPYTZECYCPCL-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.10
Rot. Bonds7

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-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 67366616) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 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.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID67366616
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(-n3cccc3)c2)C1c1cccs1
InChIInChI=1S/C27H25N3O3S/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/h2-14,17-18,24-25H,15-16H2,1H3,(H,28,31)
InChIKeyMSMPYTZECYCPCL-UHFFFAOYSA-N
XLogP5.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 67366616) is 2-(2-methoxyethyl)-1-oxo-N-(3-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?
The canonical SMILES for 2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is 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?
The InChIKey is MSMPYTZECYCPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/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/h2-14,17-18,24-25H,15-16H2,1H3,(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-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 67366616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).