N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C20H18F3N3O5S — CID 112818690

IUPACN-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCOc1cc(NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C20H18F3N3O5S/c1-4-30-14-8-12(13(26(28)29)9-15(14)31-5-2)24-18(27)17-10(3)11-6-7-16(20(21,22)23)25-19(11)32-17/h6-9H,4-5H2,1-3H3,(H,24,27)
InChIKeyYZRVINRPSAESIO-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.58
Rot. Bonds7

About N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 112818690) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID112818690
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC NameN-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCOc1cc(NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C20H18F3N3O5S/c1-4-30-14-8-12(13(26(28)29)9-15(14)31-5-2)24-18(27)17-10(3)11-6-7-16(20(21,22)23)25-19(11)32-17/h6-9H,4-5H2,1-3H3,(H,24,27)
InChIKeyYZRVINRPSAESIO-UHFFFAOYSA-N
XLogP5.58
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 112818690) is N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCOc1cc(NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YZRVINRPSAESIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c1-4-30-14-8-12(13(26(28)29)9-15(14)31-5-2)24-18(27)17-10(3)11-6-7-16(20(21,22)23)25-19(11)32-17/h6-9H,4-5H2,1-3H3,(H,24,27).
What are the key properties of N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 469.44 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 112818690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).