N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide

C18H13N3O4S — CID 2315989

IUPACN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc([N+](=O)[O-])s4)ccc1c23
InChIInChI=1S/C18H13N3O4S/c1-2-20-13-7-6-12(10-4-3-5-11(16(10)13)18(20)23)19-17(22)14-8-9-15(26-14)21(24)25/h3-9H,2H2,1H3,(H,19,22)
InChIKeyDGZGXUALDDEIDM-UHFFFAOYSA-N
MW367.39 g/mol
LogP4.04
Rot. Bonds4

About N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 2315989) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide
PubChem CID2315989
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc([N+](=O)[O-])s4)ccc1c23
InChIInChI=1S/C18H13N3O4S/c1-2-20-13-7-6-12(10-4-3-5-11(16(10)13)18(20)23)19-17(22)14-8-9-15(26-14)21(24)25/h3-9H,2H2,1H3,(H,19,22)
InChIKeyDGZGXUALDDEIDM-UHFFFAOYSA-N
XLogP4.04
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-methylbenzamide
CID 3998958
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pyridine-4-carboxamide
CID 681581
4-(diethylamino)-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 3290648
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-2-methylsulfanylbenzamide
CID 7565002
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1,2-oxazole-5-carboxamide
CID 41149488
4-benzyl-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 4208820
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pentanamide
CID 3238683
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-oxochromene-3-carboxamide
CID 23794306
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-pentoxybenzamide
CID 4155639
4-[cyclopropyl(methyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 41363936
1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(3-methylphenyl)urea
CID 23996835
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-2-phenoxyacetamide
CID 3990187

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide (CID 2315989) is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide is CCN1C(=O)c2cccc3c(NC(=O)c4ccc([N+](=O)[O-])s4)ccc1c23.
What is the InChIKey of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is DGZGXUALDDEIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-2-20-13-7-6-12(10-4-3-5-11(16(10)13)18(20)23)19-17(22)14-8-9-15(26-14)21(24)25/h3-9H,2H2,1H3,(H,19,22).
What are the key properties of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide?
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2315989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).