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

C18H22N4S3 — CID 112777557

IUPAC4-[[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
SMILESCCC1CCc2sc(-c3nnc(SCc4csc(C)n4)n3C)cc2C1
InChIInChI=1S/C18H22N4S3/c1-4-12-5-6-15-13(7-12)8-16(25-15)17-20-21-18(22(17)3)24-10-14-9-23-11(2)19-14/h8-9,12H,4-7,10H2,1-3H3
InChIKeyVDYLIJKLCCNSGN-UHFFFAOYSA-N
MW390.60 g/mol
LogP5.12
Rot. Bonds5

About 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

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 (PubChem CID 112777557) has the molecular formula C18H22N4S3 and a molecular weight of 390.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID112777557
Molecular FormulaC18H22N4S3
Molecular Weight390.60 g/mol
Exact Mass390.10
IUPAC Name4-[[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
SMILESCCC1CCc2sc(-c3nnc(SCc4csc(C)n4)n3C)cc2C1
InChIInChI=1S/C18H22N4S3/c1-4-12-5-6-15-13(7-12)8-16(25-15)17-20-21-18(22(17)3)24-10-14-9-23-11(2)19-14/h8-9,12H,4-7,10H2,1-3H3
InChIKeyVDYLIJKLCCNSGN-UHFFFAOYSA-N
XLogP5.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 40846626
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
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
3-[2-(benzenesulfonyl)ethylsulfanyl]-5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazole
CID 74655295
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
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
(2S)-N-carbamoyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7793239
(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
(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8957685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CCc2sc(-c3nnc(SCc4csc(C)n4)n3C)cc2C1.
What is the InChIKey of 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?
The InChIKey is VDYLIJKLCCNSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S3/c1-4-12-5-6-15-13(7-12)8-16(25-15)17-20-21-18(22(17)3)24-10-14-9-23-11(2)19-14/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 390.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 112777557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).