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

C27H31N5O3S2 — CID 69406420

IUPAC3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(CCCSC4CCCCC4)cc3)c(C(=O)Nn3cnnn3)sc2cc1C
InChIInChI=1S/C27H31N5O3S2/c1-18-15-24-22(16-23(18)34-2)25(26(37-24)27(33)29-32-17-28-30-31-32)35-20-12-10-19(11-13-20)7-6-14-36-21-8-4-3-5-9-21/h10-13,15-17,21H,3-9,14H2,1-2H3,(H,29,33)
InChIKeyPHZYJNTWAXDTAL-UHFFFAOYSA-N
MW537.71 g/mol
LogP6.38
Rot. Bonds10

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

3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide (PubChem CID 69406420) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide
PubChem CID69406420
Molecular FormulaC27H31N5O3S2
Molecular Weight537.71 g/mol
Exact Mass537.19
IUPAC Name3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(CCCSC4CCCCC4)cc3)c(C(=O)Nn3cnnn3)sc2cc1C
InChIInChI=1S/C27H31N5O3S2/c1-18-15-24-22(16-23(18)34-2)25(26(37-24)27(33)29-32-17-28-30-31-32)35-20-12-10-19(11-13-20)7-6-14-36-21-8-4-3-5-9-21/h10-13,15-17,21H,3-9,14H2,1-2H3,(H,29,33)
InChIKeyPHZYJNTWAXDTAL-UHFFFAOYSA-N
XLogP6.38
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide (CID 69406420) is 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide is COc1cc2c(Oc3ccc(CCCSC4CCCCC4)cc3)c(C(=O)Nn3cnnn3)sc2cc1C.
What is the InChIKey of 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is PHZYJNTWAXDTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2/c1-18-15-24-22(16-23(18)34-2)25(26(37-24)27(33)29-32-17-28-30-31-32)35-20-12-10-19(11-13-20)7-6-14-36-21-8-4-3-5-9-21/h10-13,15-17,21H,3-9,14H2,1-2H3,(H,29,33).
What are the key properties of 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide?
3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69406420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).