4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate

C20H13ClN4O3S — CID 4003493

IUPAC4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIInChI=1S/C20H13ClN4O3S/c21-15-7-9-16(10-8-15)25-20(22-23-24-25)29-12-4-3-11-27-19(26)18-13-14-5-1-2-6-17(14)28-18/h1-2,5-10,13H,11-12H2
InChIKeyPAZJEIQLFDFXOT-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.01
Rot. Bonds5

About 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate

4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate (PubChem CID 4003493) has the molecular formula C20H13ClN4O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
PubChem CID4003493
Molecular FormulaC20H13ClN4O3S
Molecular Weight424.87 g/mol
Exact Mass424.04
IUPAC Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIInChI=1S/C20H13ClN4O3S/c21-15-7-9-16(10-8-15)25-20(22-23-24-25)29-12-4-3-11-27-19(26)18-13-14-5-1-2-6-17(14)28-18/h1-2,5-10,13H,11-12H2
InChIKeyPAZJEIQLFDFXOT-UHFFFAOYSA-N
XLogP4.01
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate 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

4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
CID 4562275
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
CID 3872429
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
CID 5196361
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
CID 134065651
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
CID 5021957
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
CID 3503575
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8861294
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
1-carbazol-9-yl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3550030
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate?
The IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate (CID 4003493) is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate?
The canonical SMILES for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate is O=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cc2ccccc2o1.
What is the InChIKey of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate?
The InChIKey is PAZJEIQLFDFXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3S/c21-15-7-9-16(10-8-15)25-20(22-23-24-25)29-12-4-3-11-27-19(26)18-13-14-5-1-2-6-17(14)28-18/h1-2,5-10,13H,11-12H2.
What are the key properties of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate?
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate has a molecular weight of 424.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 4003493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).