3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine

C16H12N2S — CID 86582785

IUPAC3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine
SMILESC#Cc1cccc(Nc2c(N)sc3ccccc23)c1
InChIInChI=1S/C16H12N2S/c1-2-11-6-5-7-12(10-11)18-15-13-8-3-4-9-14(13)19-16(15)17/h1,3-10,18H,17H2
InChIKeyDOPUQCGCXVSPBM-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.21
Rot. Bonds2

About 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine

3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine (PubChem CID 86582785) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine
PubChem CID86582785
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine
SMILESC#Cc1cccc(Nc2c(N)sc3ccccc23)c1
InChIInChI=1S/C16H12N2S/c1-2-11-6-5-7-12(10-11)18-15-13-8-3-4-9-14(13)19-16(15)17/h1,3-10,18H,17H2
InChIKeyDOPUQCGCXVSPBM-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine?
The IUPAC name of 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine (CID 86582785) is 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine?
The canonical SMILES for 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine is C#Cc1cccc(Nc2c(N)sc3ccccc23)c1.
What is the InChIKey of 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine?
The InChIKey is DOPUQCGCXVSPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S/c1-2-11-6-5-7-12(10-11)18-15-13-8-3-4-9-14(13)19-16(15)17/h1,3-10,18H,17H2.
What are the key properties of 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine?
3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine has a molecular weight of 264.35 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethynylphenyl)-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86582785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).