N-(1,1-dioxothiolan-3-yl)-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

C21H28N4O3S3 — CID 15945129

IUPACN-(1,1-dioxothiolan-3-yl)-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
SMILESC=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C21H28N4O3S3/c1-3-8-25-20(18-11-15-10-14(4-2)5-6-17(15)30-18)23-24-21(25)29-12-19(26)22-16-7-9-31(27,28)13-16/h3,11,14,16H,1,4-10,12-13H2,2H3,(H,22,26)
InChIKeyAYZGWEKAEBRZTO-UHFFFAOYSA-N
MW480.68 g/mol
LogP3.10
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-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

N-(1,1-dioxothiolan-3-yl)-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 15945129) has the molecular formula C21H28N4O3S3 and a molecular weight of 480.68 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-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 NameN-(1,1-dioxothiolan-3-yl)-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 CID15945129
Molecular FormulaC21H28N4O3S3
Molecular Weight480.68 g/mol
Exact Mass480.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-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
SMILESC=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C21H28N4O3S3/c1-3-8-25-20(18-11-15-10-14(4-2)5-6-17(15)30-18)23-24-21(25)29-12-19(26)22-16-7-9-31(27,28)13-16/h3,11,14,16H,1,4-10,12-13H2,2H3,(H,22,26)
InChIKeyAYZGWEKAEBRZTO-UHFFFAOYSA-N
XLogP3.10
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(1,1-dioxothiolan-3-yl)-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 N-(1,1-dioxothiolan-3-yl)-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 15945129) is N-(1,1-dioxothiolan-3-yl)-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 N-(1,1-dioxothiolan-3-yl)-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 N-(1,1-dioxothiolan-3-yl)-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(=O)NC2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CCC(CC)C2.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-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 AYZGWEKAEBRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S3/c1-3-8-25-20(18-11-15-10-14(4-2)5-6-17(15)30-18)23-24-21(25)29-12-19(26)22-16-7-9-31(27,28)13-16/h3,11,14,16H,1,4-10,12-13H2,2H3,(H,22,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-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?
N-(1,1-dioxothiolan-3-yl)-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 480.68 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-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 15945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).