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

C20H12BrClN4O2S2 — CID 3503575

IUPAC4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Br)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H12BrClN4O2S2/c21-13-7-9-14(10-8-13)26-20(23-24-25-26)29-12-4-3-11-28-19(27)18-17(22)15-5-1-2-6-16(15)30-18/h1-2,5-10H,11-12H2
InChIKeyJHLAINXEECSSGS-UHFFFAOYSA-N
MW519.83 g/mol
LogP5.25
Rot. Bonds5

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

4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3503575) has the molecular formula C20H12BrClN4O2S2 and a molecular weight of 519.83 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID3503575
Molecular FormulaC20H12BrClN4O2S2
Molecular Weight519.83 g/mol
Exact Mass517.93
IUPAC Name4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Br)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H12BrClN4O2S2/c21-13-7-9-14(10-8-13)26-20(23-24-25-26)29-12-4-3-11-28-19(27)18-17(22)15-5-1-2-6-16(15)30-18/h1-2,5-10H,11-12H2
InChIKeyJHLAINXEECSSGS-UHFFFAOYSA-N
XLogP5.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
CID 4042256
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
CID 3872429
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
CID 5021957
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
CID 5196361
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
CID 4562275
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 56733859
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate
CID 2252904

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate (CID 3503575) is 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate is O=C(OCC#CCSc1nnnn1-c1ccc(Br)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is JHLAINXEECSSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN4O2S2/c21-13-7-9-14(10-8-13)26-20(23-24-25-26)29-12-4-3-11-28-19(27)18-17(22)15-5-1-2-6-16(15)30-18/h1-2,5-10H,11-12H2.
What are the key properties of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate?
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 519.83 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3503575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).