4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate

C21H15ClN4O3S2 — CID 3925408

IUPAC4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1-n1nnnc1SCC#CCOC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H15ClN4O3S2/c1-28-16-10-4-3-9-15(16)26-21(23-24-25-26)30-13-7-6-12-29-20(27)19-18(22)14-8-2-5-11-17(14)31-19/h2-5,8-11H,12-13H2,1H3
InChIKeyHLRQOHCHVOFMJS-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.49
Rot. Bonds6

About 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate

4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3925408) has the molecular formula C21H15ClN4O3S2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID3925408
Molecular FormulaC21H15ClN4O3S2
Molecular Weight470.96 g/mol
Exact Mass470.03
IUPAC Name4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1-n1nnnc1SCC#CCOC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H15ClN4O3S2/c1-28-16-10-4-3-9-15(16)26-21(23-24-25-26)30-13-7-6-12-29-20(27)19-18(22)14-8-2-5-11-17(14)31-19/h2-5,8-11H,12-13H2,1H3
InChIKeyHLRQOHCHVOFMJS-UHFFFAOYSA-N
XLogP4.49
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate (CID 3925408) is 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate is COc1ccccc1-n1nnnc1SCC#CCOC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is HLRQOHCHVOFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S2/c1-28-16-10-4-3-9-15(16)26-21(23-24-25-26)30-13-7-6-12-29-20(27)19-18(22)14-8-2-5-11-17(14)31-19/h2-5,8-11H,12-13H2,1H3.
What are the key properties of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3925408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).