4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide

C21H18N2O3S — CID 4797153

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccs1
InChIInChI=1S/C21H18N2O3S/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,4-9,12H,3,10-11,13H2,(H,22,24)
InChIKeyOFLBCXMJRFVYFY-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.59
Rot. Bonds6

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 4797153) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide
PubChem CID4797153
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccs1
InChIInChI=1S/C21H18N2O3S/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,4-9,12H,3,10-11,13H2,(H,22,24)
InChIKeyOFLBCXMJRFVYFY-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198582
US9776991, Example 31
CID 118112815
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 2852608
3-[2-(Dimethylamino)ethyl]-11-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
CID 11151488
3-[2-(Dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
CID 11450162
2-[2-(3-Methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772828
N-(1-naphthalenylmethyl)-2-thiophenecarboxamide
CID 25105722
2-[2-(Dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 25183788
N-[4-[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]butyl]naphthalene-2-carboxamide
CID 44436753
2-hydroxy-6-[[4-(2-thienyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
CID 118732922
4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide
CID 155518470
N-butyl-5-perylen-3-ylthiophene-2-carboxamide
CID 156018592

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide (CID 4797153) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccs1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is OFLBCXMJRFVYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,4-9,12H,3,10-11,13H2,(H,22,24).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 378.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 4797153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).