tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate

C32H36FN3O7S — CID 58207666

IUPACtert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
SMILESCCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H36FN3O7S/c1-5-15-40-17-18-41-16-14-35(31(37)43-32(2,3)4)21-22-6-8-23(9-7-22)29-20-26-30(44-29)28(12-13-34-26)42-27-11-10-24(36(38)39)19-25(27)33/h6-13,19-20H,5,14-18,21H2,1-4H3
InChIKeyATJACENVYPRXGA-UHFFFAOYSA-N
MW625.72 g/mol
LogP7.98
Rot. Bonds14

About tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate

tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate (PubChem CID 58207666) has the molecular formula C32H36FN3O7S and a molecular weight of 625.72 g/mol. Its IUPAC name is tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
PubChem CID58207666
Molecular FormulaC32H36FN3O7S
Molecular Weight625.72 g/mol
Exact Mass625.23
IUPAC Nametert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
SMILESCCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H36FN3O7S/c1-5-15-40-17-18-41-16-14-35(31(37)43-32(2,3)4)21-22-6-8-23(9-7-22)29-20-26-30(44-29)28(12-13-34-26)42-27-11-10-24(36(38)39)19-25(27)33/h6-13,19-20H,5,14-18,21H2,1-4H3
InChIKeyATJACENVYPRXGA-UHFFFAOYSA-N
XLogP7.98
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate (CID 58207666) is tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate is CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?
The InChIKey is ATJACENVYPRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O7S/c1-5-15-40-17-18-41-16-14-35(31(37)43-32(2,3)4)21-22-6-8-23(9-7-22)29-20-26-30(44-29)28(12-13-34-26)42-27-11-10-24(36(38)39)19-25(27)33/h6-13,19-20H,5,14-18,21H2,1-4H3.
What are the key properties of tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?
tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate has a molecular weight of 625.72 g/mol, XLogP of 7.98, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate is sourced from PubChem (CID 58207666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).