N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline

C17H13NS — CID 62699030

IUPACN-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCc2csc3ccccc23)c1
InChIInChI=1S/C17H13NS/c1-2-13-6-5-7-15(10-13)18-11-14-12-19-17-9-4-3-8-16(14)17/h1,3-10,12,18H,11H2
InChIKeyDDFJOXMYOFBMOX-UHFFFAOYSA-N
MW263.37 g/mol
LogP4.49
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline

N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline (PubChem CID 62699030) has the molecular formula C17H13NS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
PubChem CID62699030
Molecular FormulaC17H13NS
Molecular Weight263.37 g/mol
Exact Mass263.08
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCc2csc3ccccc23)c1
InChIInChI=1S/C17H13NS/c1-2-13-6-5-7-15(10-13)18-11-14-12-19-17-9-4-3-8-16(14)17/h1,3-10,12,18H,11H2
InChIKeyDDFJOXMYOFBMOX-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-(quinolin-4-ylmethyl)aniline
CID 63868765
N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline
CID 60981344
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
N-(1-benzothiophen-3-ylmethyl)-1H-indazol-5-amine
CID 62699427
N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
CID 65026198
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580
N-(1-benzothiophen-3-ylmethyl)quinolin-3-amine
CID 62699615

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline (CID 62699030) is N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline is C#Cc1cccc(NCc2csc3ccccc23)c1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline?
The InChIKey is DDFJOXMYOFBMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NS/c1-2-13-6-5-7-15(10-13)18-11-14-12-19-17-9-4-3-8-16(14)17/h1,3-10,12,18H,11H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline?
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline has a molecular weight of 263.37 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline is sourced from PubChem (CID 62699030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).