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

C22H23N5O4S — CID 69354440

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

[3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69354440) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

• Compound Name: [3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
• PubChem CID: 69354440
• Molecular Formula: C22H23N5O4S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.15
• IUPAC Name: [3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
• SMILES: COc1cc2c(Oc3ccc(C(C)(C)C)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
• InChI: InChI=1S/C22H23N5O4S/c1-12-10-17-15(11-16(12)29-5)18(30-14-8-6-13(7-9-14)22(2,3)4)19(32-17)31-21(28)23-20-24-26-27-25-20/h6-11H,1-5H3,(H2,23,24,25,26,27,28)
• InChIKey: QDQHBOVTICYHHS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69354440) is [3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

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

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

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

The InChIKey is QDQHBOVTICYHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-12-10-17-15(11-16(12)29-5)18(30-14-8-6-13(7-9-14)22(2,3)4)19(32-17)31-21(28)23-20-24-26-27-25-20/h6-11H,1-5H3,(H2,23,24,25,26,27,28).

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

[3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 453.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69354440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).