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

C28H26FN3O5S — CID 59684979

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

tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate (PubChem CID 59684979) has the molecular formula C28H26FN3O5S and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate
• PubChem CID: 59684979
• Molecular Formula: C28H26FN3O5S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.16
• IUPAC Name: tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1)C1CC1
• InChI: InChI=1S/C28H26FN3O5S/c1-28(2,3)37-27(33)31(19-8-9-19)16-17-4-6-18(7-5-17)25-15-22-26(38-25)24(12-13-30-22)36-23-11-10-20(32(34)35)14-21(23)29/h4-7,10-15,19H,8-9,16H2,1-3H3
• InChIKey: RQHIWQXIQYJVND-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 94.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate (CID 59684979) is tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1)C1CC1.

What is the InChIKey of tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate?

The InChIKey is RQHIWQXIQYJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5S/c1-28(2,3)37-27(33)31(19-8-9-19)16-17-4-6-18(7-5-17)25-15-22-26(38-25)24(12-13-30-22)36-23-11-10-20(32(34)35)14-21(23)29/h4-7,10-15,19H,8-9,16H2,1-3H3.

What are the key properties of tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate?

tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate has a molecular weight of 535.60 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 59684979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).