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

C21H21N5O2S2 — CID 2238778

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n[nH]1
InChIInChI=1S/C21H21N5O2S2/c1-2-28-16-9-5-3-8-14(16)19-24-21(26-25-19)29-12-18(27)23-20-15(11-22)13-7-4-6-10-17(13)30-20/h3,5,8-9H,2,4,6-7,10,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyNXRLNQFBUHWNBC-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.41
Rot. Bonds7

About 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

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 (PubChem CID 2238778) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2238778
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n[nH]1
InChIInChI=1S/C21H21N5O2S2/c1-2-28-16-9-5-3-8-14(16)19-24-21(26-25-19)29-12-18(27)23-20-15(11-22)13-7-4-6-10-17(13)30-20/h3,5,8-9H,2,4,6-7,10,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyNXRLNQFBUHWNBC-UHFFFAOYSA-N
XLogP4.41
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18207765
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4092567
ethyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 25192882
methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 67477527
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16620126
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-pyridin-2-ylsulfanylacetamide
CID 684871
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729829
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3337956
methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1259320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n[nH]1.
What is the InChIKey of 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?
The InChIKey is NXRLNQFBUHWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-2-28-16-9-5-3-8-14(16)19-24-21(26-25-19)29-12-18(27)23-20-15(11-22)13-7-4-6-10-17(13)30-20/h3,5,8-9H,2,4,6-7,10,12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 439.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2238778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).