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

C23H22N2O4S — CID 15992280

IUPACN-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2c3ccccc3C(=O)N(C)C2c2cccs2)c1
InChIInChI=1S/C23H22N2O4S/c1-25-21(19-9-6-12-30-19)20(15-7-4-5-8-16(15)23(25)27)22(26)24-17-13-14(28-2)10-11-18(17)29-3/h4-13,20-21H,1-3H3,(H,24,26)
InChIKeyKPFHONCJPCQEIY-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.31
Rot. Bonds5

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

N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 15992280) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID15992280
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2c3ccccc3C(=O)N(C)C2c2cccs2)c1
InChIInChI=1S/C23H22N2O4S/c1-25-21(19-9-6-12-30-19)20(15-7-4-5-8-16(15)23(25)27)22(26)24-17-13-14(28-2)10-11-18(17)29-3/h4-13,20-21H,1-3H3,(H,24,26)
InChIKeyKPFHONCJPCQEIY-UHFFFAOYSA-N
XLogP4.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 15992280) is N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(OC)c(NC(=O)C2c3ccccc3C(=O)N(C)C2c2cccs2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KPFHONCJPCQEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-25-21(19-9-6-12-30-19)20(15-7-4-5-8-16(15)23(25)27)22(26)24-17-13-14(28-2)10-11-18(17)29-3/h4-13,20-21H,1-3H3,(H,24,26).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 15992280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).