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

C14H12ClN3O2S — CID 79412232

IUPAC3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2c(Cl)cccc2[N+](=O)[O-])sc(C#N)c1N
InChIInChI=1S/C14H12ClN3O2S/c1-2-4-8-13(17)11(7-16)21-14(8)12-9(15)5-3-6-10(12)18(19)20/h3,5-6H,2,4,17H2,1H3
InChIKeyTUSGECLKZHNHLB-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.38
Rot. Bonds4

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

3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile (PubChem CID 79412232) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
PubChem CID79412232
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2c(Cl)cccc2[N+](=O)[O-])sc(C#N)c1N
InChIInChI=1S/C14H12ClN3O2S/c1-2-4-8-13(17)11(7-16)21-14(8)12-9(15)5-3-6-10(12)18(19)20/h3,5-6H,2,4,17H2,1H3
InChIKeyTUSGECLKZHNHLB-UHFFFAOYSA-N
XLogP4.38
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.38
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'}

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Related Compounds

3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79412233
3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile
CID 81262905
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-nitro-2-propylaniline
CID 70010026
2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
CID 63747342
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377250
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile (CID 79412232) is 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile is CCCc1c(-c2c(Cl)cccc2[N+](=O)[O-])sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The InChIKey is TUSGECLKZHNHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-2-4-8-13(17)11(7-16)21-14(8)12-9(15)5-3-6-10(12)18(19)20/h3,5-6H,2,4,17H2,1H3.
What are the key properties of 3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile?
3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile has a molecular weight of 321.79 g/mol, XLogP of 4.38, 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-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile is sourced from PubChem (CID 79412232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).