N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C17H21N5OS2 — CID 3496607

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1
InChIInChI=1S/C17H21N5OS2/c1-17(2,3)10-4-5-11-12(7-18)15(25-13(11)6-10)21-14(23)8-24-16-19-9-20-22-16/h9-10H,4-6,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyAGLASYWIWYJCCF-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.62
Rot. Bonds4

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 3496607) has the molecular formula C17H21N5OS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID3496607
Molecular FormulaC17H21N5OS2
Molecular Weight375.52 g/mol
Exact Mass375.12
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1
InChIInChI=1S/C17H21N5OS2/c1-17(2,3)10-4-5-11-12(7-18)15(25-13(11)6-10)21-14(23)8-24-16-19-9-20-22-16/h9-10H,4-6,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyAGLASYWIWYJCCF-UHFFFAOYSA-N
XLogP3.62
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 3496607) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC(C)(C)C1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is AGLASYWIWYJCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS2/c1-17(2,3)10-4-5-11-12(7-18)15(25-13(11)6-10)21-14(23)8-24-16-19-9-20-22-16/h9-10H,4-6,8H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 375.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3496607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).