N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C13H18N2OS — CID 79214006

IUPACN-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CN)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-2-9(7-14)15-13(16)11-8-17-12-6-4-3-5-10(11)12/h3-6,9,11H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyBVWJOHJIFFVHPH-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.73
Rot. Bonds4

About N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79214006) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79214006
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CN)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-2-9(7-14)15-13(16)11-8-17-12-6-4-3-5-10(11)12/h3-6,9,11H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyBVWJOHJIFFVHPH-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113496387
N-(1-aminobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 63755728
N-(4-hydroxypentan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113376574
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 79213216
N-(1-aminopropan-2-yl)-N-methyl-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119584220
N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 102554600
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921

Frequently Asked Questions

What is the IUPAC name of N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79214006) is N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is CCC(CN)NC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is BVWJOHJIFFVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-9(7-14)15-13(16)11-8-17-12-6-4-3-5-10(11)12/h3-6,9,11H,2,7-8,14H2,1H3,(H,15,16).
What are the key properties of N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79214006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).