3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C16H18N4O2S — CID 126807386

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCCn1c(CNC(=O)C=Cc2ccc3c(c2)CCO3)n[nH]c1=S
InChIInChI=1S/C16H18N4O2S/c1-2-20-14(18-19-16(20)23)10-17-15(21)6-4-11-3-5-13-12(9-11)7-8-22-13/h3-6,9H,2,7-8,10H2,1H3,(H,17,21)(H,19,23)
InChIKeyPNLJWPKIUPXERV-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.23
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 126807386) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID126807386
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCCn1c(CNC(=O)C=Cc2ccc3c(c2)CCO3)n[nH]c1=S
InChIInChI=1S/C16H18N4O2S/c1-2-20-14(18-19-16(20)23)10-17-15(21)6-4-11-3-5-13-12(9-11)7-8-22-13/h3-6,9H,2,7-8,10H2,1H3,(H,17,21)(H,19,23)
InChIKeyPNLJWPKIUPXERV-UHFFFAOYSA-N
XLogP2.23
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022025
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethoxyphenyl)methyl]prop-2-enamide
CID 60566015
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 17463565
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115609965
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enamide
CID 43402766
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649595
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708804
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617872
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 126807386) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is CCn1c(CNC(=O)C=Cc2ccc3c(c2)CCO3)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is PNLJWPKIUPXERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-2-20-14(18-19-16(20)23)10-17-15(21)6-4-11-3-5-13-12(9-11)7-8-22-13/h3-6,9H,2,7-8,10H2,1H3,(H,17,21)(H,19,23).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 330.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 126807386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).