[3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

C26H29N5O6S — CID 69355051

IUPAC[3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2sc(OC(=O)Nc3nn[nH]n3)c(OCc3ccccc3OCC3CCCCC3)c2cc1OC
InChIInChI=1S/C26H29N5O6S/c1-33-20-12-18-22(13-21(20)34-2)38-24(37-26(32)27-25-28-30-31-29-25)23(18)36-15-17-10-6-7-11-19(17)35-14-16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyACFIPVAHWOZRFZ-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.58
Rot. Bonds10

About [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

[3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69355051) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69355051
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name[3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2sc(OC(=O)Nc3nn[nH]n3)c(OCc3ccccc3OCC3CCCCC3)c2cc1OC
InChIInChI=1S/C26H29N5O6S/c1-33-20-12-18-22(13-21(20)34-2)38-24(37-26(32)27-25-28-30-31-29-25)23(18)36-15-17-10-6-7-11-19(17)35-14-16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyACFIPVAHWOZRFZ-UHFFFAOYSA-N
XLogP5.58
TPSA129.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-tert-butylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354440
[3-(2-chloro-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354561
[3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354900
[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
[3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69356977
[3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69360615

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69355051) is [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2sc(OC(=O)Nc3nn[nH]n3)c(OCc3ccccc3OCC3CCCCC3)c2cc1OC.
What is the InChIKey of [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is ACFIPVAHWOZRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-33-20-12-18-22(13-21(20)34-2)38-24(37-26(32)27-25-28-30-31-29-25)23(18)36-15-17-10-6-7-11-19(17)35-14-16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H2,27,28,29,30,31,32).
What are the key properties of [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 539.61 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(cyclohexylmethoxy)phenyl]methoxy]-5,6-dimethoxy-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69355051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).