tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate

C22H20BrN3O4S2 — CID 73014121

About tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate

tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate (PubChem CID 73014121) has the molecular formula C22H20BrN3O4S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate
• PubChem CID: 73014121
• Molecular Formula: C22H20BrN3O4S2
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.01
• IUPAC Name: tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Br)c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C22H20BrN3O4S2/c1-22(2,3)30-21(27)25-18-13-17(23)19(31-18)15-9-11-24-20-16(15)10-12-26(20)32(28,29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,27)
• InChIKey: ZSHBODXRPKCJMZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate (CID 73014121) is tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(Br)c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate?

The InChIKey is ZSHBODXRPKCJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4S2/c1-22(2,3)30-21(27)25-18-13-17(23)19(31-18)15-9-11-24-20-16(15)10-12-26(20)32(28,29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,27).

What are the key properties of tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate?

tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate has a molecular weight of 534.46 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate is sourced from PubChem (CID 73014121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).