2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline

C20H14N2O2S — CID 22238493

IUPAC2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline
SMILESCOc1cc(N)c(C#Cc2csc3ccccc23)cc1-c1cnco1
InChIInChI=1S/C20H14N2O2S/c1-23-18-9-17(21)13(8-16(18)19-10-22-12-24-19)6-7-14-11-25-20-5-3-2-4-15(14)20/h2-5,8-12H,21H2,1H3
InChIKeyNQHHYVBBCIWUFV-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.55
Rot. Bonds2

About 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline

2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline (PubChem CID 22238493) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline
PubChem CID22238493
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline
SMILESCOc1cc(N)c(C#Cc2csc3ccccc23)cc1-c1cnco1
InChIInChI=1S/C20H14N2O2S/c1-23-18-9-17(21)13(8-16(18)19-10-22-12-24-19)6-7-14-11-25-20-5-3-2-4-15(14)20/h2-5,8-12H,21H2,1H3
InChIKeyNQHHYVBBCIWUFV-UHFFFAOYSA-N
XLogP4.55
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
The IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline (CID 22238493) is 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline is COc1cc(N)c(C#Cc2csc3ccccc23)cc1-c1cnco1.
What is the InChIKey of 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
The InChIKey is NQHHYVBBCIWUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c1-23-18-9-17(21)13(8-16(18)19-10-22-12-24-19)6-7-14-11-25-20-5-3-2-4-15(14)20/h2-5,8-12H,21H2,1H3.
What are the key properties of 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline has a molecular weight of 346.41 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 22238493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).