N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide

C27H22N2O4S — CID 4986490

IUPACN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccs2)cc1
InChIInChI=1S/C27H22N2O4S/c1-33-20-13-11-19(12-14-20)28(27(32)23-10-4-17-34-23)15-5-16-29-25(30)21-8-2-6-18-7-3-9-22(24(18)21)26(29)31/h2-4,6-14,17H,5,15-16H2,1H3
InChIKeyUCXWAMKRFSPWCE-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.24
Rot. Bonds7

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide (PubChem CID 4986490) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide
PubChem CID4986490
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccs2)cc1
InChIInChI=1S/C27H22N2O4S/c1-33-20-13-11-19(12-14-20)28(27(32)23-10-4-17-34-23)15-5-16-29-25(30)21-8-2-6-18-7-3-9-22(24(18)21)26(29)31/h2-4,6-14,17H,5,15-16H2,1H3
InChIKeyUCXWAMKRFSPWCE-UHFFFAOYSA-N
XLogP5.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 16193817
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(2-thienyl)isoquinolin-1(2H)-one
CID 46893146
2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2926808
ML349-sulfoxide
CID 123133413
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 3679389
N-[3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propyl]-N-(2-methoxy-4-methylphenyl)-2-thiophenecarboxamide
CID 3959050
N-(4-Methoxyphenyl)-2-methyl-N-[(thiophen-2-YL)methyl]benzamide
CID 16015905
4-Tert-butyl-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015907
N-(4-methoxyphenyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide 5,5-dioxide
CID 16193757
N-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549210
N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549247
N-(4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549348

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide (CID 4986490) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide is COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide?
The InChIKey is UCXWAMKRFSPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-33-20-13-11-19(12-14-20)28(27(32)23-10-4-17-34-23)15-5-16-29-25(30)21-8-2-6-18-7-3-9-22(24(18)21)26(29)31/h2-4,6-14,17H,5,15-16H2,1H3.
What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide?
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 4986490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).