5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide

C25H17N5O5S — CID 3523460

IUPAC5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C25H17N5O5S/c31-25(24-12-17-11-20(30(34)35)8-9-23(17)36-24)27-26-13-18-15-28(22-7-2-1-6-21(18)22)14-16-4-3-5-19(10-16)29(32)33/h1-13,15H,14H2,(H,27,31)
InChIKeyGIIRMXSXKRNVOJ-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.48
Rot. Bonds7

About 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide

5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 3523460) has the molecular formula C25H17N5O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID3523460
Molecular FormulaC25H17N5O5S
Molecular Weight499.51 g/mol
Exact Mass499.10
IUPAC Name5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C25H17N5O5S/c31-25(24-12-17-11-20(30(34)35)8-9-23(17)36-24)27-26-13-18-15-28(22-7-2-1-6-21(18)22)14-16-4-3-5-19(10-16)29(32)33/h1-13,15H,14H2,(H,27,31)
InChIKeyGIIRMXSXKRNVOJ-UHFFFAOYSA-N
XLogP5.48
TPSA132.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate
CID 3334628
N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3917184
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
CID 126222273
2-(2-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 3515922
N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124528135
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126390122
5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4043106
N-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 3523460) is 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is GIIRMXSXKRNVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O5S/c31-25(24-12-17-11-20(30(34)35)8-9-23(17)36-24)27-26-13-18-15-28(22-7-2-1-6-21(18)22)14-16-4-3-5-19(10-16)29(32)33/h1-13,15H,14H2,(H,27,31).
What are the key properties of 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3523460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).