2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C20H16ClN3O2S2 — CID 1177949

IUPAC2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1
InChIInChI=1S/C20H16ClN3O2S2/c1-24-19(18-17(21)14-9-8-13(26-2)10-16(14)28-18)22-23-20(24)27-11-15(25)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyZDEZOWAOZLLYOL-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.33
Rot. Bonds6

About 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1177949) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1177949
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC Name2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1
InChIInChI=1S/C20H16ClN3O2S2/c1-24-19(18-17(21)14-9-8-13(26-2)10-16(14)28-18)22-23-20(24)27-11-15(25)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyZDEZOWAOZLLYOL-UHFFFAOYSA-N
XLogP5.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[5-(3-chloro-6-methoxy-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1177947
methyl {[5-(3-chloro-6-methoxy-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetate
CID 1303890
1-(4-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 1192944
2-[[5-(3-Chloro-6-methoxy-1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1742162
2-[[5-(3-Chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1178613
2-{[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 1554943
2-[[5-(3-Chloro-6-methoxy-1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1742159
2-{[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 2130725
1-[4-(Difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2448327
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545608
2-[(4-Cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8878995
1-(3-Fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18124023

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1177949) is 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1.
What is the InChIKey of 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is ZDEZOWAOZLLYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-24-19(18-17(21)14-9-8-13(26-2)10-16(14)28-18)22-23-20(24)27-11-15(25)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 429.95 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1177949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).