3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile

C15H15N3O2S — CID 79412233

IUPAC3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2c(C)cccc2[N+](=O)[O-])sc(C#N)c1N
InChIInChI=1S/C15H15N3O2S/c1-3-5-10-14(17)12(8-16)21-15(10)13-9(2)6-4-7-11(13)18(19)20/h4,6-7H,3,5,17H2,1-2H3
InChIKeyDSDZCLCUBFXYDR-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.04
Rot. Bonds4

About 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile

3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile (PubChem CID 79412233) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
PubChem CID79412233
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2c(C)cccc2[N+](=O)[O-])sc(C#N)c1N
InChIInChI=1S/C15H15N3O2S/c1-3-5-10-14(17)12(8-16)21-15(10)13-9(2)6-4-7-11(13)18(19)20/h4,6-7H,3,5,17H2,1-2H3
InChIKeyDSDZCLCUBFXYDR-UHFFFAOYSA-N
XLogP4.04
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
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'}

Analyze 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79412232
3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79411782
3-amino-4-propyl-5-thiophen-2-ylthiophene-2-carbonitrile
CID 79412369
3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile
CID 114552910
2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile
CID 159271574
3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile
CID 81262905
3-nitro-2-propylaniline
CID 70010026
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
ethyl 2-(2-cyanoethyl)-3-nitrobenzoate
CID 134642501
(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
CID 113365294
4-methyl-3-(2-methyl-6-nitrophenyl)aniline
CID 100971309

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile (CID 79412233) is 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile is CCCc1c(-c2c(C)cccc2[N+](=O)[O-])sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The InChIKey is DSDZCLCUBFXYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-5-10-14(17)12(8-16)21-15(10)13-9(2)6-4-7-11(13)18(19)20/h4,6-7H,3,5,17H2,1-2H3.
What are the key properties of 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile has a molecular weight of 301.37 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 3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile is sourced from PubChem (CID 79412233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).