N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C13H18N2OS — CID 79217188

IUPACN-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCNCCCNC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H18N2OS/c1-14-7-4-8-15-13(16)12-9-10-5-2-3-6-11(10)17-12/h2-3,5-6,12,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyGUDHBGPVLSEIRR-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.43
Rot. Bonds5

About N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 79217188) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID79217188
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCNCCCNC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H18N2OS/c1-14-7-4-8-15-13(16)12-9-10-5-2-3-6-11(10)17-12/h2-3,5-6,12,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyGUDHBGPVLSEIRR-UHFFFAOYSA-N
XLogP1.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.43
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 79217188) is N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CNCCCNC(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is GUDHBGPVLSEIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14-7-4-8-15-13(16)12-9-10-5-2-3-6-11(10)17-12/h2-3,5-6,12,14H,4,7-9H2,1H3,(H,15,16).
What are the key properties of N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79217188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).