2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C19H22N4OS2 — CID 41134213

IUPAC2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCC[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc[nH]4)n3C)cc2C1
InChIInChI=1S/C19H22N4OS2/c1-3-12-6-7-16-13(9-12)10-17(26-16)18-21-22-19(23(18)2)25-11-15(24)14-5-4-8-20-14/h4-5,8,10,12,20H,3,6-7,9,11H2,1-2H3/t12-/m0/s1
InChIKeyHORCKBUUGGCEAP-LBPRGKRZSA-N
MW386.55 g/mol
LogP4.36
Rot. Bonds6

About 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 41134213) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID41134213
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC Name2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCC[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc[nH]4)n3C)cc2C1
InChIInChI=1S/C19H22N4OS2/c1-3-12-6-7-16-13(9-12)10-17(26-16)18-21-22-19(23(18)2)25-11-15(24)14-5-4-8-20-14/h4-5,8,10,12,20H,3,6-7,9,11H2,1-2H3/t12-/m0/s1
InChIKeyHORCKBUUGGCEAP-LBPRGKRZSA-N
XLogP4.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7793222
5-[2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one
CID 41141434
N-(2-cyanoethyl)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7793203
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980837
3-[2-(benzenesulfonyl)ethylsulfanyl]-5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazole
CID 74655295
4-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112777557
2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40972059
(2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7625663
5-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 46672595
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24522434
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole
CID 2532883
4-[2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 42983912

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 41134213) is 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is CC[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc[nH]4)n3C)cc2C1.
What is the InChIKey of 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is HORCKBUUGGCEAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-3-12-6-7-16-13(9-12)10-17(26-16)18-21-22-19(23(18)2)25-11-15(24)14-5-4-8-20-14/h4-5,8,10,12,20H,3,6-7,9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 386.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 41134213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).