2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H23N3O6S — CID 46208576

IUPAC2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2cc([N+](=O)[O-])ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C24H23N3O6S/c1-32-11-10-26-22(20-7-4-12-34-20)21(23(28)25-15-5-3-6-17(13-15)33-2)18-9-8-16(27(30)31)14-19(18)24(26)29/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,25,28)
InChIKeyPNQSHRPWDAAEPD-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.23
Rot. Bonds8

About 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46208576) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46208576
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2cc([N+](=O)[O-])ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C24H23N3O6S/c1-32-11-10-26-22(20-7-4-12-34-20)21(23(28)25-15-5-3-6-17(13-15)33-2)18-9-8-16(27(30)31)14-19(18)24(26)29/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,25,28)
InChIKeyPNQSHRPWDAAEPD-UHFFFAOYSA-N
XLogP4.23
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67366616
2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate
CID 87373842
2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373459
N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67367559
N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67368166
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373724
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-3-(2-methylprop-1-enyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 67366910
2-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549066
2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46207924
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-(phenylmethoxymethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46207680
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654105

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 46208576) is 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2cc([N+](=O)[O-])ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1.
What is the InChIKey of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PNQSHRPWDAAEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-32-11-10-26-22(20-7-4-12-34-20)21(23(28)25-15-5-3-6-17(13-15)33-2)18-9-8-16(27(30)31)14-19(18)24(26)29/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,25,28).
What are the key properties of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46208576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).