tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate

C22H26ClFN4O4S — CID 170335614

About tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate

tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate (PubChem CID 170335614) has the molecular formula C22H26ClFN4O4S and a molecular weight of 496.99 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate
• PubChem CID: 170335614
• Molecular Formula: C22H26ClFN4O4S
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.13
• IUPAC Name: tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate
• SMILES: CC(F)C(Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1/C=N\O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H26ClFN4O4S/c1-12(24)15(27-21(29)32-22(2,3)4)8-17-14(11-26-30)19-20(31-17)16(9-18(23)28-19)25-10-13-6-5-7-33-13/h5-7,9,11-12,15,30H,8,10H2,1-4H3,(H,25,28)(H,27,29)/b26-11-
• InChIKey: HPVTTZSOWHHPBJ-RAWMCFOBSA-N
• XLogP: 5.76
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate (CID 170335614) is tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate is CC(F)C(Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1/C=N\O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate?

The InChIKey is HPVTTZSOWHHPBJ-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H26ClFN4O4S/c1-12(24)15(27-21(29)32-22(2,3)4)8-17-14(11-26-30)19-20(31-17)16(9-18(23)28-19)25-10-13-6-5-7-33-13/h5-7,9,11-12,15,30H,8,10H2,1-4H3,(H,25,28)(H,27,29)/b26-11-.

What are the key properties of tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate?

tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate has a molecular weight of 496.99 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate is sourced from PubChem (CID 170335614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).