2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide

C16H18N4OS — CID 138005122

IUPAC2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide
SMILESCC(C)n1cc(CNC(=O)Cc2cc3ccccc3s2)nn1
InChIInChI=1S/C16H18N4OS/c1-11(2)20-10-13(18-19-20)9-17-16(21)8-14-7-12-5-3-4-6-15(12)22-14/h3-7,10-11H,8-9H2,1-2H3,(H,17,21)
InChIKeyLKORAUNGQGCWCL-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.93
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide

2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide (PubChem CID 138005122) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide
PubChem CID138005122
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide
SMILESCC(C)n1cc(CNC(=O)Cc2cc3ccccc3s2)nn1
InChIInChI=1S/C16H18N4OS/c1-11(2)20-10-13(18-19-20)9-17-16(21)8-14-7-12-5-3-4-6-15(12)22-14/h3-7,10-11H,8-9H2,1-2H3,(H,17,21)
InChIKeyLKORAUNGQGCWCL-UHFFFAOYSA-N
XLogP2.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide (CID 138005122) is 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide is CC(C)n1cc(CNC(=O)Cc2cc3ccccc3s2)nn1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide?
The InChIKey is LKORAUNGQGCWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11(2)20-10-13(18-19-20)9-17-16(21)8-14-7-12-5-3-4-6-15(12)22-14/h3-7,10-11H,8-9H2,1-2H3,(H,17,21).
What are the key properties of 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide?
2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide has a molecular weight of 314.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-N-[(1-propan-2-yltriazol-4-yl)methyl]acetamide is sourced from PubChem (CID 138005122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).