N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H23NOS2 — CID 20881787

IUPACN-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCSCCCNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H23NOS2/c1-2-9-18-10-5-8-16-15(17)13-11-19-14-7-4-3-6-12(13)14/h11H,2-10H2,1H3,(H,16,17)
InChIKeyCRSSQEMTPIOGOV-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.89
Rot. Bonds7

About N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 20881787) has the molecular formula C15H23NOS2 and a molecular weight of 297.49 g/mol. Its IUPAC name is N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID20881787
Molecular FormulaC15H23NOS2
Molecular Weight297.49 g/mol
Exact Mass297.12
IUPAC NameN-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCSCCCNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H23NOS2/c1-2-9-18-10-5-8-16-15(17)13-11-19-14-7-4-3-6-12(13)14/h11H,2-10H2,1H3,(H,16,17)
InChIKeyCRSSQEMTPIOGOV-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3244633
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-[2-(dibutylamino)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881885
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6622893
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93041473
N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240025
butyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78915216
N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55781734
N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262680

Frequently Asked Questions

What is the IUPAC name of N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 20881787) is N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCSCCCNC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CRSSQEMTPIOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS2/c1-2-9-18-10-5-8-16-15(17)13-11-19-14-7-4-3-6-12(13)14/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 297.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 20881787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).