N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide

C20H21NOS — CID 110500805

IUPACN-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2cccc(C)c2C)sc2ccccc12
InChIInChI=1S/C20H21NOS/c1-4-8-16-15-10-5-6-12-18(15)23-19(16)20(22)21-17-11-7-9-13(2)14(17)3/h5-7,9-12H,4,8H2,1-3H3,(H,21,22)
InChIKeyMDIHFJNMGUAJNB-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.72
Rot. Bonds4

About N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide

N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide (PubChem CID 110500805) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
PubChem CID110500805
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC NameN-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2cccc(C)c2C)sc2ccccc12
InChIInChI=1S/C20H21NOS/c1-4-8-16-15-10-5-6-12-18(15)23-19(16)20(22)21-17-11-7-9-13(2)14(17)3/h5-7,9-12H,4,8H2,1-3H3,(H,21,22)
InChIKeyMDIHFJNMGUAJNB-UHFFFAOYSA-N
XLogP5.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-hydroxy-5-methylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500869
N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500865
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500854
N-cyclohexyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110497075
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110503312
methyl 5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503326
2-chloro-5-[(3-propyl-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 110500861
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503305
N-[4-(acetylsulfamoyl)phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500842
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503367

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide (CID 110500805) is N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide is CCCc1c(C(=O)Nc2cccc(C)c2C)sc2ccccc12.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is MDIHFJNMGUAJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-4-8-16-15-10-5-6-12-18(15)23-19(16)20(22)21-17-11-7-9-13(2)14(17)3/h5-7,9-12H,4,8H2,1-3H3,(H,21,22).
What are the key properties of N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide?
N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).