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

C30H28N2O3S — CID 67368166

IUPACN-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Cc3ccccc3)cc2)C1c1cccs1
InChIInChI=1S/C30H28N2O3S/c1-35-18-17-32-28(26-12-7-19-36-26)27(24-10-5-6-11-25(24)30(32)34)29(33)31-23-15-13-22(14-16-23)20-21-8-3-2-4-9-21/h2-16,19,27-28H,17-18,20H2,1H3,(H,31,33)
InChIKeyMAILXUPFUGHJJT-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.90
Rot. Bonds8

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

N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 67368166) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID67368166
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC NameN-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Cc3ccccc3)cc2)C1c1cccs1
InChIInChI=1S/C30H28N2O3S/c1-35-18-17-32-28(26-12-7-19-36-26)27(24-10-5-6-11-25(24)30(32)34)29(33)31-23-15-13-22(14-16-23)20-21-8-3-2-4-9-21/h2-16,19,27-28H,17-18,20H2,1H3,(H,31,33)
InChIKeyMAILXUPFUGHJJT-UHFFFAOYSA-N
XLogP5.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 67368166) is N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Cc3ccccc3)cc2)C1c1cccs1.
What is the InChIKey of N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MAILXUPFUGHJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-35-18-17-32-28(26-12-7-19-36-26)27(24-10-5-6-11-25(24)30(32)34)29(33)31-23-15-13-22(14-16-23)20-21-8-3-2-4-9-21/h2-16,19,27-28H,17-18,20H2,1H3,(H,31,33).
What are the key properties of N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 67368166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).