N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide

C22H25NOS — CID 110500865

IUPACN-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)sc2ccccc12
InChIInChI=1S/C22H25NOS/c1-5-8-18-17-9-6-7-10-19(17)25-20(18)21(24)23-16-13-11-15(12-14-16)22(2,3)4/h6-7,9-14H,5,8H2,1-4H3,(H,23,24)
InChIKeyGRMJXSWZVVJFBJ-UHFFFAOYSA-N
MW351.52 g/mol
LogP6.40
Rot. Bonds4

About N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide

N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide (PubChem CID 110500865) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
PubChem CID110500865
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC NameN-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)sc2ccccc12
InChIInChI=1S/C22H25NOS/c1-5-8-18-17-9-6-7-10-19(17)25-20(18)21(24)23-16-13-11-15(12-14-16)22(2,3)4/h6-7,9-14H,5,8H2,1-4H3,(H,23,24)
InChIKeyGRMJXSWZVVJFBJ-UHFFFAOYSA-N
XLogP6.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500842
2-chloro-5-[(3-propyl-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 110500861
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500920
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500854
N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500805
N-(2-hydroxy-5-methylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500869
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110503312
N-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503327
N-cyclohexyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110497075
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide (CID 110500865) is N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide is CCCc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)sc2ccccc12.
What is the InChIKey of N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is GRMJXSWZVVJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-5-8-18-17-9-6-7-10-19(17)25-20(18)21(24)23-16-13-11-15(12-14-16)22(2,3)4/h6-7,9-14H,5,8H2,1-4H3,(H,23,24).
What are the key properties of N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).