5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide

C15H11N5O5S — CID 6004771

IUPAC5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)sc(N)c1C#N
InChIInChI=1S/C15H11N5O5S/c1-7-9(4-16)14(17)26-13(7)15(21)19-18-5-8-2-11-12(25-6-24-11)3-10(8)20(22)23/h2-3,5H,6,17H2,1H3,(H,19,21)/b18-5-
InChIKeyNQSDFQPDDORKJC-DVZOWYKESA-N
MW373.35 g/mol
LogP1.91
Rot. Bonds4

About 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide

5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 6004771) has the molecular formula C15H11N5O5S and a molecular weight of 373.35 g/mol. Its IUPAC name is 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID6004771
Molecular FormulaC15H11N5O5S
Molecular Weight373.35 g/mol
Exact Mass373.05
IUPAC Name5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)sc(N)c1C#N
InChIInChI=1S/C15H11N5O5S/c1-7-9(4-16)14(17)26-13(7)15(21)19-18-5-8-2-11-12(25-6-24-11)3-10(8)20(22)23/h2-3,5H,6,17H2,1H3,(H,19,21)/b18-5-
InChIKeyNQSDFQPDDORKJC-DVZOWYKESA-N
XLogP1.91
TPSA152.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 4115626
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462592
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 46803887
5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide
CID 4690880
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide (CID 6004771) is 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide is Cc1c(C(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)sc(N)c1C#N.
What is the InChIKey of 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is NQSDFQPDDORKJC-DVZOWYKESA-N. The full InChI is InChI=1S/C15H11N5O5S/c1-7-9(4-16)14(17)26-13(7)15(21)19-18-5-8-2-11-12(25-6-24-11)3-10(8)20(22)23/h2-3,5H,6,17H2,1H3,(H,19,21)/b18-5-.
What are the key properties of 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 373.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6004771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).