2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile

C24H20N6O2S2 — CID 69022597

IUPAC2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
SMILESCc1cc(C#N)c(Nc2ccccc2N)s1.Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H9N3O2S.C12H11N3S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17;1-8-6-9(7-13)12(16-8)15-11-5-3-2-4-10(11)14/h2-6,14H,1H3;2-6,15H,14H2,1H3
InChIKeyHCWCRKQTYXGTFQ-UHFFFAOYSA-N
MW488.60 g/mol
LogP6.83
Rot. Bonds5

About 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile

2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile (PubChem CID 69022597) has the molecular formula C24H20N6O2S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
PubChem CID69022597
Molecular FormulaC24H20N6O2S2
Molecular Weight488.60 g/mol
Exact Mass488.11
IUPAC Name2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
SMILESCc1cc(C#N)c(Nc2ccccc2N)s1.Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H9N3O2S.C12H11N3S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17;1-8-6-9(7-13)12(16-8)15-11-5-3-2-4-10(11)14/h2-6,14H,1H3;2-6,15H,14H2,1H3
InChIKeyHCWCRKQTYXGTFQ-UHFFFAOYSA-N
XLogP6.83
TPSA140.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile
CID 58625975
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422360
5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile
CID 21093483
2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
CID 126539633
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074
4-methyl-2-(2-nitroanilino)furan-3-carbonitrile
CID 156806933
6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 141007019
ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate
CID 140975541
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?
The IUPAC name of 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile (CID 69022597) is 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?
The canonical SMILES for 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is Cc1cc(C#N)c(Nc2ccccc2N)s1.Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?
The InChIKey is HCWCRKQTYXGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S.C12H11N3S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17;1-8-6-9(7-13)12(16-8)15-11-5-3-2-4-10(11)14/h2-6,14H,1H3;2-6,15H,14H2,1H3.
What are the key properties of 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?
2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile has a molecular weight of 488.60 g/mol, XLogP of 6.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 69022597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).