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

C25H24N6O4S — CID 69356529

IUPAC[3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCCCC4)cc3C#N)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C25H24N6O4S/c1-14-10-21-18(12-20(14)33-2)22(23(36-21)35-25(32)27-24-28-30-31-29-24)34-19-9-8-16(11-17(19)13-26)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyWDIHXYUDOIFSMO-UHFFFAOYSA-N
MW504.57 g/mol
LogP6.05
Rot. Bonds6

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

[3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69356529) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69356529
Molecular FormulaC25H24N6O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC Name[3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCCCC4)cc3C#N)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C25H24N6O4S/c1-14-10-21-18(12-20(14)33-2)22(23(36-21)35-25(32)27-24-28-30-31-29-24)34-19-9-8-16(11-17(19)13-26)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyWDIHXYUDOIFSMO-UHFFFAOYSA-N
XLogP6.05
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69356529) is [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(C4CCCCC4)cc3C#N)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is WDIHXYUDOIFSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-14-10-21-18(12-20(14)33-2)22(23(36-21)35-25(32)27-24-28-30-31-29-24)34-19-9-8-16(11-17(19)13-26)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,27,28,29,30,31,32).
What are the key properties of [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 504.57 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69356529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).