N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C23H21ClN2O4S — CID 22422485

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N(C)C2c2cccs2)cc1Cl
InChIInChI=1S/C23H21ClN2O4S/c1-26-21(19-9-6-10-31-19)20(13-7-4-5-8-14(13)23(26)28)22(27)25-16-11-15(24)17(29-2)12-18(16)30-3/h4-12,20-21H,1-3H3,(H,25,27)
InChIKeyPMUNCSADYMPBJZ-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.97
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22422485) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22422485
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N(C)C2c2cccs2)cc1Cl
InChIInChI=1S/C23H21ClN2O4S/c1-26-21(19-9-6-10-31-19)20(13-7-4-5-8-14(13)23(26)28)22(27)25-16-11-15(24)17(29-2)12-18(16)30-3/h4-12,20-21H,1-3H3,(H,25,27)
InChIKeyPMUNCSADYMPBJZ-UHFFFAOYSA-N
XLogP4.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22422485) is N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N(C)C2c2cccs2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PMUNCSADYMPBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-26-21(19-9-6-10-31-19)20(13-7-4-5-8-14(13)23(26)28)22(27)25-16-11-15(24)17(29-2)12-18(16)30-3/h4-12,20-21H,1-3H3,(H,25,27).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 456.95 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22422485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).