5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H29NO2S — CID 60593252

IUPAC5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCCCN(C)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2
InChIInChI=1S/C18H29NO2S/c1-18(2,3)14-7-8-15-13(11-14)12-16(22-15)17(20)19(4)9-6-10-21-5/h12,14H,6-11H2,1-5H3
InChIKeyWZPZXJSLWQYQMY-UHFFFAOYSA-N
MW323.50 g/mol
LogP4.01
Rot. Bonds5

About 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60593252) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60593252
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCCCN(C)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2
InChIInChI=1S/C18H29NO2S/c1-18(2,3)14-7-8-15-13(11-14)12-16(22-15)17(20)19(4)9-6-10-21-5/h12,14H,6-11H2,1-5H3
InChIKeyWZPZXJSLWQYQMY-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60593252) is 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COCCCN(C)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2.
What is the InChIKey of 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is WZPZXJSLWQYQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-18(2,3)14-7-8-15-13(11-14)12-16(22-15)17(20)19(4)9-6-10-21-5/h12,14H,6-11H2,1-5H3.
What are the key properties of 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 323.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60593252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).