4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide

C13H18N2OS — CID 79214063

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
SMILESNC(=O)CCCNCC1Cc2ccccc2S1
InChIInChI=1S/C13H18N2OS/c14-13(16)6-3-7-15-9-11-8-10-4-1-2-5-12(10)17-11/h1-2,4-5,11,15H,3,6-9H2,(H2,14,16)
InChIKeyWFFQDWGOPJKCNC-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.56
Rot. Bonds6

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide

4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide (PubChem CID 79214063) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
PubChem CID79214063
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
SMILESNC(=O)CCCNCC1Cc2ccccc2S1
InChIInChI=1S/C13H18N2OS/c14-13(16)6-3-7-15-9-11-8-10-4-1-2-5-12(10)17-11/h1-2,4-5,11,15H,3,6-9H2,(H2,14,16)
InChIKeyWFFQDWGOPJKCNC-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
CID 79221945
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045670
5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine
CID 114150798
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
3-[(2,3-dihydro-1-benzothiophen-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 106129491
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(3-methylcyclopentyl)methanamine
CID 107412803
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
CID 106188620
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine
CID 114264703
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide (CID 79214063) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide is NC(=O)CCCNCC1Cc2ccccc2S1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide?
The InChIKey is WFFQDWGOPJKCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-13(16)6-3-7-15-9-11-8-10-4-1-2-5-12(10)17-11/h1-2,4-5,11,15H,3,6-9H2,(H2,14,16).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide?
4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide has a molecular weight of 250.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide is sourced from PubChem (CID 79214063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).