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

C21H22N4O2S2 — CID 55497078

IUPACN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)n[nH]1
InChIInChI=1S/C21H22N4O2S2/c1-2-16-22-21(25-24-16)28-12-17(26)23-20-18(14-10-6-7-11-15(14)29-20)19(27)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKYMKTHVQDRAZOY-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.27
Rot. Bonds7

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

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55497078) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55497078
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)n[nH]1
InChIInChI=1S/C21H22N4O2S2/c1-2-16-22-21(25-24-16)28-12-17(26)23-20-18(14-10-6-7-11-15(14)29-20)19(27)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKYMKTHVQDRAZOY-UHFFFAOYSA-N
XLogP4.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18291297
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2447795
2-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390582
ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126390554
2-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29345154
N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3134278
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607403
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2238778
2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126278829

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55497078) is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)n[nH]1.
What is the InChIKey of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KYMKTHVQDRAZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-2-16-22-21(25-24-16)28-12-17(26)23-20-18(14-10-6-7-11-15(14)29-20)19(27)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 426.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55497078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).