2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide

C23H30N4O2S3 — CID 42469071

IUPAC2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(CCOC)Cc4cccs4)n3C)cc2C1
InChIInChI=1S/C23H30N4O2S3/c1-4-16-7-8-19-17(12-16)13-20(32-19)22-24-25-23(26(22)2)31-15-21(28)27(9-10-29-3)14-18-6-5-11-30-18/h5-6,11,13,16H,4,7-10,12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyDKDCJLFKBVXHJH-MRXNPFEDSA-N
MW490.72 g/mol
LogP4.89
Rot. Bonds10

About 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide

2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 42469071) has the molecular formula C23H30N4O2S3 and a molecular weight of 490.72 g/mol. Its IUPAC name is 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID42469071
Molecular FormulaC23H30N4O2S3
Molecular Weight490.72 g/mol
Exact Mass490.15
IUPAC Name2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(CCOC)Cc4cccs4)n3C)cc2C1
InChIInChI=1S/C23H30N4O2S3/c1-4-16-7-8-19-17(12-16)13-20(32-19)22-24-25-23(26(22)2)31-15-21(28)27(9-10-29-3)14-18-6-5-11-30-18/h5-6,11,13,16H,4,7-10,12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyDKDCJLFKBVXHJH-MRXNPFEDSA-N
XLogP4.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.72
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 41484673
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
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
3-[2-(benzenesulfonyl)ethylsulfanyl]-5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazole
CID 74655295
methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7793269
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
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
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-[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
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 41459098
(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
ethyl 6-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55311247

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide (CID 42469071) is 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide is CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(CCOC)Cc4cccs4)n3C)cc2C1.
What is the InChIKey of 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DKDCJLFKBVXHJH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N4O2S3/c1-4-16-7-8-19-17(12-16)13-20(32-19)22-24-25-23(26(22)2)31-15-21(28)27(9-10-29-3)14-18-6-5-11-30-18/h5-6,11,13,16H,4,7-10,12,14-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 490.72 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 42469071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).