tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate

C21H21BrClN3O5S2 — CID 170644853

About tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate

tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 170644853) has the molecular formula C21H21BrClN3O5S2 and a molecular weight of 574.91 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
• PubChem CID: 170644853
• Molecular Formula: C21H21BrClN3O5S2
• Molecular Weight: 574.91 g/mol
• Exact Mass: 572.98
• IUPAC Name: tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(Br)c(C3OCCC3[N+](=O)[O-])sc12
• InChI: InChI=1S/C21H21BrClN3O5S2/c1-21(2,3)31-20(27)25(10-11-5-4-8-32-11)13-9-14(23)24-16-15(22)19(33-18(13)16)17-12(26(28)29)6-7-30-17/h4-5,8-9,12,17H,6-7,10H2,1-3H3
• InChIKey: MATWTIJKRVENMK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 94.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.91
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

The IUPAC name of tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate (CID 170644853) is tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(Br)c(C3OCCC3[N+](=O)[O-])sc12.

What is the InChIKey of tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

The InChIKey is MATWTIJKRVENMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O5S2/c1-21(2,3)31-20(27)25(10-11-5-4-8-32-11)13-9-14(23)24-16-15(22)19(33-18(13)16)17-12(26(28)29)6-7-30-17/h4-5,8-9,12,17H,6-7,10H2,1-3H3.

What are the key properties of tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 574.91 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 170644853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).