tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane

C24H34F2N2O3S — CID 165143284

IUPACtert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
SMILESC=C/C(=C\C(=C/C)C(C)(F)F)NC(=O)c1csc2c1CCN(C(=O)OC(C)(C)C)C2.CC
InChIInChI=1S/C22H28F2N2O3S.C2H6/c1-7-14(22(6,23)24)11-15(8-2)25-19(27)17-13-30-18-12-26(10-9-16(17)18)20(28)29-21(3,4)5;1-2/h7-8,11,13H,2,9-10,12H2,1,3-6H3,(H,25,27);1-2H3/b14-7+,15-11+;
InChIKeyOGMXBERJZKXMRM-ZIYPITATSA-N
MW468.61 g/mol
LogP6.47
Rot. Bonds5

About tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane

tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane (PubChem CID 165143284) has the molecular formula C24H34F2N2O3S and a molecular weight of 468.61 g/mol. Its IUPAC name is tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
PubChem CID165143284
Molecular FormulaC24H34F2N2O3S
Molecular Weight468.61 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
SMILESC=C/C(=C\C(=C/C)C(C)(F)F)NC(=O)c1csc2c1CCN(C(=O)OC(C)(C)C)C2.CC
InChIInChI=1S/C22H28F2N2O3S.C2H6/c1-7-14(22(6,23)24)11-15(8-2)25-19(27)17-13-30-18-12-26(10-9-16(17)18)20(28)29-21(3,4)5;1-2/h7-8,11,13H,2,9-10,12H2,1,3-6H3,(H,25,27);1-2H3/b14-7+,15-11+;
InChIKeyOGMXBERJZKXMRM-ZIYPITATSA-N
XLogP6.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane 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

tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165142835
tert-butyl 3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165143174
tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 170560773
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169287874
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
tert-butyl 2-ethenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169082423
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane (CID 165143284) is tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane is C=C/C(=C\C(=C/C)C(C)(F)F)NC(=O)c1csc2c1CCN(C(=O)OC(C)(C)C)C2.CC.
What is the InChIKey of tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
The InChIKey is OGMXBERJZKXMRM-ZIYPITATSA-N. The full InChI is InChI=1S/C22H28F2N2O3S.C2H6/c1-7-14(22(6,23)24)11-15(8-2)25-19(27)17-13-30-18-12-26(10-9-16(17)18)20(28)29-21(3,4)5;1-2/h7-8,11,13H,2,9-10,12H2,1,3-6H3,(H,25,27);1-2H3/b14-7+,15-11+;.
What are the key properties of tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane has a molecular weight of 468.61 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane is sourced from PubChem (CID 165143284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).