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

C14H12ClN3O3S2 — CID 1177948

IUPAC2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc2c(Cl)c(-c3nnc(SCC(=O)O)n3C)sc2c1
InChIInChI=1S/C14H12ClN3O3S2/c1-18-13(16-17-14(18)22-6-10(19)20)12-11(15)8-4-3-7(21-2)5-9(8)23-12/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyBMPYBMKZZNGUPP-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.54
Rot. Bonds5

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

2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1177948) has the molecular formula C14H12ClN3O3S2 and a molecular weight of 369.86 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]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1177948
Molecular FormulaC14H12ClN3O3S2
Molecular Weight369.86 g/mol
Exact Mass369.00
IUPAC Name2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc2c(Cl)c(-c3nnc(SCC(=O)O)n3C)sc2c1
InChIInChI=1S/C14H12ClN3O3S2/c1-18-13(16-17-14(18)22-6-10(19)20)12-11(15)8-4-3-7(21-2)5-9(8)23-12/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyBMPYBMKZZNGUPP-UHFFFAOYSA-N
XLogP3.54
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]acetic acid?
The IUPAC name of 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1177948) is 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
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]acetic acid?
The canonical SMILES for 2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc2c(Cl)c(-c3nnc(SCC(=O)O)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]acetic acid?
The InChIKey is BMPYBMKZZNGUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S2/c1-18-13(16-17-14(18)22-6-10(19)20)12-11(15)8-4-3-7(21-2)5-9(8)23-12/h3-5H,6H2,1-2H3,(H,19,20).
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]acetic acid?
2-[[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 369.86 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 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]acetic acid is sourced from PubChem (CID 1177948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).