2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C16H16N4O3S — CID 133331190

IUPAC2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCCOc1cc(N2CCc3c(sc(N)c3C#N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O3S/c1-2-23-14-7-10(3-4-13(14)20(21)22)19-6-5-11-12(8-17)16(18)24-15(11)9-19/h3-4,7H,2,5-6,9,18H2,1H3
InChIKeyOYXDVORGNNZFPG-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.07
Rot. Bonds4

About 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 133331190) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID133331190
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCCOc1cc(N2CCc3c(sc(N)c3C#N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O3S/c1-2-23-14-7-10(3-4-13(14)20(21)22)19-6-5-11-12(8-17)16(18)24-15(11)9-19/h3-4,7H,2,5-6,9,18H2,1H3
InChIKeyOYXDVORGNNZFPG-UHFFFAOYSA-N
XLogP3.07
TPSA105.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-amino-6-(4-cyano-2-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 46663248
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
2-amino-6-(3-methyl-5-nitro-2-pyridinyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 133331136
2-amino-6-[4-cyano-3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 133331101
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
2-(2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-N-methyl-5-nitrobenzamide
CID 133331153
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133350757
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 133331190) is 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is CCOc1cc(N2CCc3c(sc(N)c3C#N)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is OYXDVORGNNZFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-23-14-7-10(3-4-13(14)20(21)22)19-6-5-11-12(8-17)16(18)24-15(11)9-19/h3-4,7H,2,5-6,9,18H2,1H3.
What are the key properties of 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 344.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 133331190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).