3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide

C18H24ClNOS — CID 4081322

IUPAC3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
SMILESCCCCCCCCNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C18H24ClNOS/c1-3-4-5-6-7-8-11-20-18(21)17-16(19)14-10-9-13(2)12-15(14)22-17/h9-10,12H,3-8,11H2,1-2H3,(H,20,21)
InChIKeyGMVHFUSIPGDBJV-UHFFFAOYSA-N
MW337.92 g/mol
LogP5.95
Rot. Bonds8

About 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide (PubChem CID 4081322) has the molecular formula C18H24ClNOS and a molecular weight of 337.92 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
PubChem CID4081322
Molecular FormulaC18H24ClNOS
Molecular Weight337.92 g/mol
Exact Mass337.13
IUPAC Name3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
SMILESCCCCCCCCNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C18H24ClNOS/c1-3-4-5-6-7-8-11-20-18(21)17-16(19)14-10-9-13(2)12-15(14)22-17/h9-10,12H,3-8,11H2,1-2H3,(H,20,21)
InChIKeyGMVHFUSIPGDBJV-UHFFFAOYSA-N
XLogP5.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.92
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704
3-chloro-5-methoxy-N-pentyl-1-benzothiophene-2-carboxamide
CID 19225565
3-chloro-6-methyl-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3579902
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3-amino-N-(5-hydroxypentyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 107323866
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 4278880
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide (CID 4081322) is 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide is CCCCCCCCNC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide?
The InChIKey is GMVHFUSIPGDBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNOS/c1-3-4-5-6-7-8-11-20-18(21)17-16(19)14-10-9-13(2)12-15(14)22-17/h9-10,12H,3-8,11H2,1-2H3,(H,20,21).
What are the key properties of 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide has a molecular weight of 337.92 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4081322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).