[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate

C29H30BrN5O4S — CID 67698198

About [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate

[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate (PubChem CID 67698198) has the molecular formula C29H30BrN5O4S and a molecular weight of 624.56 g/mol. Its IUPAC name is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate
• PubChem CID: 67698198
• Molecular Formula: C29H30BrN5O4S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.12
• IUPAC Name: [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate
• SMILES: O=C(O)OC1(CN(Cc2ccc3sc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)C(=O)C2CCCC2)CCCC1
• InChI: InChI=1S/C29H30BrN5O4S/c30-24-22-15-18(11-12-23(22)40-25(24)20-9-3-4-10-21(20)26-31-33-34-32-26)16-35(27(36)19-7-1-2-8-19)17-29(39-28(37)38)13-5-6-14-29/h3-4,9-12,15,19H,1-2,5-8,13-14,16-17H2,(H,37,38)(H,31,32,33,34)
• InChIKey: CGNGBWFSHIODMM-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate?

The IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate (CID 67698198) is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate.

What is the SMILES notation for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate?

The canonical SMILES for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate is O=C(O)OC1(CN(Cc2ccc3sc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)C(=O)C2CCCC2)CCCC1.

What is the InChIKey of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate?

The InChIKey is CGNGBWFSHIODMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5O4S/c30-24-22-15-18(11-12-23(22)40-25(24)20-9-3-4-10-21(20)26-31-33-34-32-26)16-35(27(36)19-7-1-2-8-19)17-29(39-28(37)38)13-5-6-14-29/h3-4,9-12,15,19H,1-2,5-8,13-14,16-17H2,(H,37,38)(H,31,32,33,34).

What are the key properties of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate?

[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate has a molecular weight of 624.56 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 67698198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).