tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

C15H18BrF2N5O3S — CID 166044431

About tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (PubChem CID 166044431) has the molecular formula C15H18BrF2N5O3S and a molecular weight of 466.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
• PubChem CID: 166044431
• Molecular Formula: C15H18BrF2N5O3S
• Molecular Weight: 466.31 g/mol
• Exact Mass: 465.03
• IUPAC Name: tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(Cn1nnn(Cc2ccc(Br)s2)c1=O)=C(F)F
• InChI: InChI=1S/C15H18BrF2N5O3S/c1-15(2,3)26-13(24)19-6-9(12(17)18)7-22-14(25)23(21-20-22)8-10-4-5-11(16)27-10/h4-5H,6-8H2,1-3H3,(H,19,24)
• InChIKey: UZTCYNXAYKABPS-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.31
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (CID 166044431) is tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(Cn1nnn(Cc2ccc(Br)s2)c1=O)=C(F)F.

What is the InChIKey of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?

The InChIKey is UZTCYNXAYKABPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2N5O3S/c1-15(2,3)26-13(24)19-6-9(12(17)18)7-22-14(25)23(21-20-22)8-10-4-5-11(16)27-10/h4-5H,6-8H2,1-3H3,(H,19,24).

What are the key properties of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?

tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate has a molecular weight of 466.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is sourced from PubChem (CID 166044431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).