3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C28H33N5O3S — CID 90927132

IUPAC3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCCCC1CCCC(c2ccc(Oc3c(C(=O)Nc4nn[nH]n4)sc4cc(C)c(OC)cc34)cc2)C1
InChIInChI=1S/C28H33N5O3S/c1-4-5-7-18-8-6-9-20(15-18)19-10-12-21(13-11-19)36-25-22-16-23(35-3)17(2)14-24(22)37-26(25)27(34)29-28-30-32-33-31-28/h10-14,16,18,20H,4-9,15H2,1-3H3,(H2,29,30,31,32,33,34)
InChIKeyANLOMTACTOZUOE-UHFFFAOYSA-N
MW519.67 g/mol
LogP7.24
Rot. Bonds9

About 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 90927132) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID90927132
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCCCC1CCCC(c2ccc(Oc3c(C(=O)Nc4nn[nH]n4)sc4cc(C)c(OC)cc34)cc2)C1
InChIInChI=1S/C28H33N5O3S/c1-4-5-7-18-8-6-9-20(15-18)19-10-12-21(13-11-19)36-25-22-16-23(35-3)17(2)14-24(22)37-26(25)27(34)29-28-30-32-33-31-28/h10-14,16,18,20H,4-9,15H2,1-3H3,(H2,29,30,31,32,33,34)
InChIKeyANLOMTACTOZUOE-UHFFFAOYSA-N
XLogP7.24
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 90927132) is 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is CCCCC1CCCC(c2ccc(Oc3c(C(=O)Nc4nn[nH]n4)sc4cc(C)c(OC)cc34)cc2)C1.
What is the InChIKey of 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ANLOMTACTOZUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-4-5-7-18-8-6-9-20(15-18)19-10-12-21(13-11-19)36-25-22-16-23(35-3)17(2)14-24(22)37-26(25)27(34)29-28-30-32-33-31-28/h10-14,16,18,20H,4-9,15H2,1-3H3,(H2,29,30,31,32,33,34).
What are the key properties of 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90927132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).