2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H22N4OS2 — CID 12006210

IUPAC2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C17H22N4OS2/c1-3-7-21-16(19-20-17(21)23-10-15(18)22)14-9-12-8-11(4-2)5-6-13(12)24-14/h3,9,11H,1,4-8,10H2,2H3,(H2,18,22)
InChIKeyMSUWACRSCDKGFN-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.28
Rot. Bonds7

About 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 12006210) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID12006210
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C17H22N4OS2/c1-3-7-21-16(19-20-17(21)23-10-15(18)22)14-9-12-8-11(4-2)5-6-13(12)24-14/h3,9,11H,1,4-8,10H2,2H3,(H2,18,22)
InChIKeyMSUWACRSCDKGFN-UHFFFAOYSA-N
XLogP3.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 12006210) is 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2.
What is the InChIKey of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MSUWACRSCDKGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-3-7-21-16(19-20-17(21)23-10-15(18)22)14-9-12-8-11(4-2)5-6-13(12)24-14/h3,9,11H,1,4-8,10H2,2H3,(H2,18,22).
What are the key properties of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 12006210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).