[5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

C19H14F3N5O5S — CID 69354757

About [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

[5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69354757) has the molecular formula C19H14F3N5O5S and a molecular weight of 481.41 g/mol. Its IUPAC name is [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

• Compound Name: [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
• PubChem CID: 69354757
• Molecular Formula: C19H14F3N5O5S
• Molecular Weight: 481.41 g/mol
• Exact Mass: 481.07
• IUPAC Name: [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
• SMILES: COc1cc2c(Oc3ccc(OC(F)(F)F)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
• InChI: InChI=1S/C19H14F3N5O5S/c1-9-7-14-12(8-13(9)29-2)15(16(33-14)31-18(28)23-17-24-26-27-25-17)30-10-3-5-11(6-4-10)32-19(20,21)22/h3-8H,1-2H3,(H2,23,24,25,26,27,28)
• InChIKey: BUEJYHLFLGHMEH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.41
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?

The IUPAC name of [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69354757) is [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

What is the SMILES notation for [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?

The canonical SMILES for [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(OC(F)(F)F)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.

What is the InChIKey of [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?

The InChIKey is BUEJYHLFLGHMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O5S/c1-9-7-14-12(8-13(9)29-2)15(16(33-14)31-18(28)23-17-24-26-27-25-17)30-10-3-5-11(6-4-10)32-19(20,21)22/h3-8H,1-2H3,(H2,23,24,25,26,27,28).

What are the key properties of [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?

[5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 481.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69354757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).