N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C21H24N2OS — CID 51313177

IUPACN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)C1Cc2ccccc2S1
InChIInChI=1S/C21H24N2OS/c24-21(20-13-18-5-1-2-6-19(18)25-20)22-14-16-7-9-17(10-8-16)15-23-11-3-4-12-23/h1-2,5-10,20H,3-4,11-15H2,(H,22,24)
InChIKeyMDZBJVFXIGDZDB-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.62
Rot. Bonds5

About N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 51313177) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID51313177
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)C1Cc2ccccc2S1
InChIInChI=1S/C21H24N2OS/c24-21(20-13-18-5-1-2-6-19(18)25-20)22-14-16-7-9-17(10-8-16)15-23-11-3-4-12-23/h1-2,5-10,20H,3-4,11-15H2,(H,22,24)
InChIKeyMDZBJVFXIGDZDB-UHFFFAOYSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99953268
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026
4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247068
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55499136
N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60735809
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
N-(furan-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18134735
N-(2-piperazin-1-ylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217959
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide
CID 9049776
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954

Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 51313177) is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(CN2CCCC2)cc1)C1Cc2ccccc2S1.
What is the InChIKey of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is MDZBJVFXIGDZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c24-21(20-13-18-5-1-2-6-19(18)25-20)22-14-16-7-9-17(10-8-16)15-23-11-3-4-12-23/h1-2,5-10,20H,3-4,11-15H2,(H,22,24).
What are the key properties of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51313177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).