N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18N4O3S — CID 17415541

IUPACN-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1c(C(C)=O)oc2ccccc12
InChIInChI=1S/C18H18N4O3S/c1-4-9-22-12(3)20-21-18(22)26-10-15(24)19-16-13-7-5-6-8-14(13)25-17(16)11(2)23/h4-8H,1,9-10H2,2-3H3,(H,19,24)
InChIKeyKTOVJBPLBBLQED-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.45
Rot. Bonds7

About N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17415541) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17415541
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1c(C(C)=O)oc2ccccc12
InChIInChI=1S/C18H18N4O3S/c1-4-9-22-12(3)20-21-18(22)26-10-15(24)19-16-13-7-5-6-8-14(13)25-17(16)11(2)23/h4-8H,1,9-10H2,2-3H3,(H,19,24)
InChIKeyKTOVJBPLBBLQED-UHFFFAOYSA-N
XLogP3.45
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7420923
N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30069653
N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9325860
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 40647326
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 46606542
N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2558246
N-(4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112784330
N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136364
N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 27940963
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4854940
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 78801003
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4637714

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17415541) is N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(C)nnc1SCC(=O)Nc1c(C(C)=O)oc2ccccc12.
What is the InChIKey of N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KTOVJBPLBBLQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-4-9-22-12(3)20-21-18(22)26-10-15(24)19-16-13-7-5-6-8-14(13)25-17(16)11(2)23/h4-8H,1,9-10H2,2-3H3,(H,19,24).
What are the key properties of N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 370.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17415541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).