5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide

C14H16N2OS2 — CID 107294726

IUPAC5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NCC3CCSC3)cc2c1
InChIInChI=1S/C14H16N2OS2/c15-11-1-2-12-10(5-11)6-13(19-12)14(17)16-7-9-3-4-18-8-9/h1-2,5-6,9H,3-4,7-8,15H2,(H,16,17)
InChIKeyHXZGIEKRBWRQRI-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.97
Rot. Bonds3

About 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide

5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 107294726) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID107294726
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NCC3CCSC3)cc2c1
InChIInChI=1S/C14H16N2OS2/c15-11-1-2-12-10(5-11)6-13(19-12)14(17)16-7-9-3-4-18-8-9/h1-2,5-6,9H,3-4,7-8,15H2,(H,16,17)
InChIKeyHXZGIEKRBWRQRI-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 61102153
5-amino-N-(thiolan-3-ylmethyl)-1H-indole-2-carboxamide
CID 107294763
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 62977734
5-amino-N-(2,2-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 113303500
5-amino-N-(2-hydroxycyclohexyl)-1-benzothiophene-2-carboxamide
CID 62366799
5-amino-N-[(1R,2R)-2-hydroxycyclohexyl]-1-benzothiophene-2-carboxamide
CID 107211414
5-amino-N-(2-sulfamoylethyl)-1-benzothiophene-2-carboxamide
CID 61093849
N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 103280071
N-[(3-chlorocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106126739
5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide
CID 55174937
5-amino-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107843229
N-[(3-bromocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106128324

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 107294726) is 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide is Nc1ccc2sc(C(=O)NCC3CCSC3)cc2c1.
What is the InChIKey of 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is HXZGIEKRBWRQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c15-11-1-2-12-10(5-11)6-13(19-12)14(17)16-7-9-3-4-18-8-9/h1-2,5-6,9H,3-4,7-8,15H2,(H,16,17).
What are the key properties of 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide?
5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 292.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107294726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).