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

C24H24ClN5O4S — CID 69354561

IUPAC[3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCCCC4)cc3Cl)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C24H24ClN5O4S/c1-13-10-20-16(12-19(13)32-2)21(22(35-20)34-24(31)26-23-27-29-30-28-23)33-18-9-8-15(11-17(18)25)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,26,27,28,29,30,31)
InChIKeyOWVJTRUYTMTDRS-UHFFFAOYSA-N
MW514.01 g/mol
LogP6.84
Rot. Bonds6

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

[3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69354561) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69354561
Molecular FormulaC24H24ClN5O4S
Molecular Weight514.01 g/mol
Exact Mass513.12
IUPAC Name[3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCCCC4)cc3Cl)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C24H24ClN5O4S/c1-13-10-20-16(12-19(13)32-2)21(22(35-20)34-24(31)26-23-27-29-30-28-23)33-18-9-8-15(11-17(18)25)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,26,27,28,29,30,31)
InChIKeyOWVJTRUYTMTDRS-UHFFFAOYSA-N
XLogP6.84
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.01
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-methoxy-6-methyl-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354757
[3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354783
[3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69355682
[3-(4-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354440
[3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354900
[3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69355051
[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69355684
[5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69355688
[5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69355973
[3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69356529
[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69356893
2-[3-chloro-4-[(5-methoxy-6-methyl-1-benzothiophen-3-yl)oxy]phenyl]-N-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide
CID 91192774

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69354561) is [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(C4CCCCC4)cc3Cl)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is OWVJTRUYTMTDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-13-10-20-16(12-19(13)32-2)21(22(35-20)34-24(31)26-23-27-29-30-28-23)33-18-9-8-15(11-17(18)25)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,26,27,28,29,30,31).
What are the key properties of [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 514.01 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69354561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).