[3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

C25H27N5O4S2 — CID 69360615

IUPAC[3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(SC3CCCCC3)c(OC(=O)Nc3nn[nH]n3)sc2cc1COCc1ccccc1
InChIInChI=1S/C25H27N5O4S2/c1-32-20-13-19-21(12-17(20)15-33-14-16-8-4-2-5-9-16)36-23(22(19)35-18-10-6-3-7-11-18)34-25(31)26-24-27-29-30-28-24/h2,4-5,8-9,12-13,18H,3,6-7,10-11,14-15H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyNOHPRZQPLJXHLO-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.18
Rot. Bonds9

About [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

[3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69360615) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69360615
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC Name[3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(SC3CCCCC3)c(OC(=O)Nc3nn[nH]n3)sc2cc1COCc1ccccc1
InChIInChI=1S/C25H27N5O4S2/c1-32-20-13-19-21(12-17(20)15-33-14-16-8-4-2-5-9-16)36-23(22(19)35-18-10-6-3-7-11-18)34-25(31)26-24-27-29-30-28-24/h2,4-5,8-9,12-13,18H,3,6-7,10-11,14-15H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyNOHPRZQPLJXHLO-UHFFFAOYSA-N
XLogP6.18
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(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
[3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69356977
(3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate
CID 69360960

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69360615) is [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(SC3CCCCC3)c(OC(=O)Nc3nn[nH]n3)sc2cc1COCc1ccccc1.
What is the InChIKey of [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is NOHPRZQPLJXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-32-20-13-19-21(12-17(20)15-33-14-16-8-4-2-5-9-16)36-23(22(19)35-18-10-6-3-7-11-18)34-25(31)26-24-27-29-30-28-24/h2,4-5,8-9,12-13,18H,3,6-7,10-11,14-15H2,1H3,(H2,26,27,28,29,30,31).
What are the key properties of [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 525.66 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexylsulfanyl-5-methoxy-6-(phenylmethoxymethyl)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69360615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).