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

C15H14ClN3O3S2 — CID 1303890

IUPACmethyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2sc3cc(OC)ccc3c2Cl)n1C
InChIInChI=1S/C15H14ClN3O3S2/c1-19-14(17-18-15(19)23-7-11(20)22-3)13-12(16)9-5-4-8(21-2)6-10(9)24-13/h4-6H,7H2,1-3H3
InChIKeyPFIWHBHLHHZXNR-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.62
Rot. Bonds5

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

methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1303890) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1303890
Molecular FormulaC15H14ClN3O3S2
Molecular Weight383.88 g/mol
Exact Mass383.02
IUPAC Namemethyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2sc3cc(OC)ccc3c2Cl)n1C
InChIInChI=1S/C15H14ClN3O3S2/c1-19-14(17-18-15(19)23-7-11(20)22-3)13-12(16)9-5-4-8(21-2)6-10(9)24-13/h4-6H,7H2,1-3H3
InChIKeyPFIWHBHLHHZXNR-UHFFFAOYSA-N
XLogP3.62
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-{[5-(3-chloro-6-methoxy-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1177947
2-[[5-(3-Chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1177949
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2414965
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 2373764
4-allyl-3-(3-chloro-6-methoxybenzo[b]thiophen-2-yl)-5-((4-nitrobenzyl)thio)-4H-1,2,4-triazole
CID 1607185
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
3-(3-Chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57509225
3-(5-Chlorothiophen-2-yl)-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57509230
Methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1248966
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-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4750379
3-[(4-Methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 935926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1303890) is methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2sc3cc(OC)ccc3c2Cl)n1C.
What is the InChIKey of methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PFIWHBHLHHZXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S2/c1-19-14(17-18-15(19)23-7-11(20)22-3)13-12(16)9-5-4-8(21-2)6-10(9)24-13/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 383.88 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1303890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).