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

C19H23N5O3S — CID 86311022

IUPAC5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
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)/t10-,12-/m0/s1
InChIKeyUUEWBOZWEDNRRP-JQWIXIFHSA-N
MW401.49 g/mol
LogP3.94
Rot. Bonds5

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

5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 86311022) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID86311022
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
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)/t10-,12-/m0/s1
InChIKeyUUEWBOZWEDNRRP-JQWIXIFHSA-N
XLogP3.94
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 86311022) is 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide 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-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is UUEWBOZWEDNRRP-JQWIXIFHSA-N. 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)/t10-,12-/m0/s1.
What are the key properties of 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86311022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).