5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C24H20N4O3S — CID 4043106

IUPAC5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(N2CCCC2)c2ccccc12)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C24H20N4O3S/c29-24(23-14-17-13-18(28(30)31)8-10-22(17)32-23)26-25-15-16-7-9-21(27-11-3-4-12-27)20-6-2-1-5-19(16)20/h1-2,5-10,13-15H,3-4,11-12H2,(H,26,29)
InChIKeyUIHGCGNFMNAVBI-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.33
Rot. Bonds5

About 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide

5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 4043106) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID4043106
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(N2CCCC2)c2ccccc12)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C24H20N4O3S/c29-24(23-14-17-13-18(28(30)31)8-10-22(17)32-23)26-25-15-16-7-9-21(27-11-3-4-12-27)20-6-2-1-5-19(16)20/h1-2,5-10,13-15H,3-4,11-12H2,(H,26,29)
InChIKeyUIHGCGNFMNAVBI-UHFFFAOYSA-N
XLogP5.33
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746
N-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3917184
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5201900
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate
CID 3334628
5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 3523460
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6143229
N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 137155911
N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3285582

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 4043106) is 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccc(N2CCCC2)c2ccccc12)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is UIHGCGNFMNAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-24(23-14-17-13-18(28(30)31)8-10-22(17)32-23)26-25-15-16-7-9-21(27-11-3-4-12-27)20-6-2-1-5-19(16)20/h1-2,5-10,13-15H,3-4,11-12H2,(H,26,29).
What are the key properties of 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4043106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).