5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

C19H22N5O3S- — CID 86311019

IUPAC5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
SMILESCOc1cc2c(O[C@@H]3CCC[C@H](C)C3)c(C([O-])=Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C19H23N5O3S/c1-10-5-4-6-12(7-10)27-16-13-9-14(26-3)11(2)8-15(13)28-17(16)18(25)20-19-21-23-24-22-19/h8-10,12H,4-7H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t10-,12+/m0/s1
InChIKeyUUEWBOZWEDNRRP-CMPLNLGQSA-M
MW400.48 g/mol
LogP3.13
Rot. Bonds5

About 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate (PubChem CID 86311019) has the molecular formula C19H22N5O3S- and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
PubChem CID86311019
Molecular FormulaC19H22N5O3S-
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
SMILESCOc1cc2c(O[C@@H]3CCC[C@H](C)C3)c(C([O-])=Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C19H23N5O3S/c1-10-5-4-6-12(7-10)27-16-13-9-14(26-3)11(2)8-15(13)28-17(16)18(25)20-19-21-23-24-22-19/h8-10,12H,4-7H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t10-,12+/m0/s1
InChIKeyUUEWBOZWEDNRRP-CMPLNLGQSA-M
XLogP3.13
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The IUPAC name of 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate (CID 86311019) is 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate.
What is the SMILES notation for 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The canonical SMILES for 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate is COc1cc2c(O[C@@H]3CCC[C@H](C)C3)c(C([O-])=Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The InChIKey is UUEWBOZWEDNRRP-CMPLNLGQSA-M. The full InChI is InChI=1S/C19H23N5O3S/c1-10-5-4-6-12(7-10)27-16-13-9-14(26-3)11(2)8-15(13)28-17(16)18(25)20-19-21-23-24-22-19/h8-10,12H,4-7H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t10-,12+/m0/s1.
What are the key properties of 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate has a molecular weight of 400.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate is sourced from PubChem (CID 86311019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).