N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H23ClN2O3S — CID 22549164

IUPACN-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2ccccc2Cl)C1c1cccs1
InChIInChI=1S/C24H23ClN2O3S/c1-30-13-12-27-22(20-11-6-14-31-20)21(17-8-3-4-9-18(17)24(27)29)23(28)26-15-16-7-2-5-10-19(16)25/h2-11,14,21-22H,12-13,15H2,1H3,(H,26,28)
InChIKeyXIZRMWVXDFMHFH-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.64
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549164) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549164
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2ccccc2Cl)C1c1cccs1
InChIInChI=1S/C24H23ClN2O3S/c1-30-13-12-27-22(20-11-6-14-31-20)21(17-8-3-4-9-18(17)24(27)29)23(28)26-15-16-7-2-5-10-19(16)25/h2-11,14,21-22H,12-13,15H2,1H3,(H,26,28)
InChIKeyXIZRMWVXDFMHFH-UHFFFAOYSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549164) is N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCc2ccccc2Cl)C1c1cccs1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XIZRMWVXDFMHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-30-13-12-27-22(20-11-6-14-31-20)21(17-8-3-4-9-18(17)24(27)29)23(28)26-15-16-7-2-5-10-19(16)25/h2-11,14,21-22H,12-13,15H2,1H3,(H,26,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).