[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

C23H23N5O4S — CID 69356893

IUPAC[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCc1cc2sc(OC(=O)Nc3nn[nH]n3)c(Oc3ccc(C4CCCCC4)cc3)c2cc1O
InChIInChI=1S/C23H23N5O4S/c1-13-11-19-17(12-18(13)29)20(21(33-19)32-23(30)24-22-25-27-28-26-22)31-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,29H,2-6H2,1H3,(H2,24,25,26,27,28,30)
InChIKeyIGJIQESDVOIFAV-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.88
Rot. Bonds5

About [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69356893) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69356893
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCc1cc2sc(OC(=O)Nc3nn[nH]n3)c(Oc3ccc(C4CCCCC4)cc3)c2cc1O
InChIInChI=1S/C23H23N5O4S/c1-13-11-19-17(12-18(13)29)20(21(33-19)32-23(30)24-22-25-27-28-26-22)31-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,29H,2-6H2,1H3,(H2,24,25,26,27,28,30)
InChIKeyIGJIQESDVOIFAV-UHFFFAOYSA-N
XLogP5.88
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69356893) is [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is Cc1cc2sc(OC(=O)Nc3nn[nH]n3)c(Oc3ccc(C4CCCCC4)cc3)c2cc1O.
What is the InChIKey of [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is IGJIQESDVOIFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-13-11-19-17(12-18(13)29)20(21(33-19)32-23(30)24-22-25-27-28-26-22)31-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,29H,2-6H2,1H3,(H2,24,25,26,27,28,30).
What are the key properties of [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 465.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69356893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).