tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate

C24H28F2N2O2S — CID 143185609

IUPACtert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCCCCCc1cnc2sc(C(=O)OC(C)(C)C)c(N)c2c1-c1cccc(F)c1F
InChIInChI=1S/C24H28F2N2O2S/c1-5-6-7-8-10-14-13-28-22-18(17(14)15-11-9-12-16(25)19(15)26)20(27)21(31-22)23(29)30-24(2,3)4/h9,11-13H,5-8,10,27H2,1-4H3
InChIKeyXDYAQWLXWVLUKL-UHFFFAOYSA-N
MW446.56 g/mol
LogP6.90
Rot. Bonds7

About tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate

tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 143185609) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID143185609
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC Nametert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCCCCCc1cnc2sc(C(=O)OC(C)(C)C)c(N)c2c1-c1cccc(F)c1F
InChIInChI=1S/C24H28F2N2O2S/c1-5-6-7-8-10-14-13-28-22-18(17(14)15-11-9-12-16(25)19(15)26)20(27)21(31-22)23(29)30-24(2,3)4/h9,11-13H,5-8,10,27H2,1-4H3
InChIKeyXDYAQWLXWVLUKL-UHFFFAOYSA-N
XLogP6.90
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 334460
3-Aminothieno[2,3-b]pyridine-2-carboxylic acid
CID 323535
Methyl 3-amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxylate
CID 753694
Ethyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 738459
Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 712868
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
2,7,9-trimethyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one
CID 682263
Methyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 689249
Methyl 3-aminothieno(2,3-b)pyridine-2-carboxylate
CID 2820896
methyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 802441
Methyl 3-amino-5-ethyl-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 973731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate (CID 143185609) is tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate is CCCCCCc1cnc2sc(C(=O)OC(C)(C)C)c(N)c2c1-c1cccc(F)c1F.
What is the InChIKey of tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is XDYAQWLXWVLUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c1-5-6-7-8-10-14-13-28-22-18(17(14)15-11-9-12-16(25)19(15)26)20(27)21(31-22)23(29)30-24(2,3)4/h9,11-13H,5-8,10,27H2,1-4H3.
What are the key properties of tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 446.56 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-(2,3-difluorophenyl)-5-hexylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 143185609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).