2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid

C76H54ClN25O15S6 — CID 163517588

IUPAC2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccncc2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccc(Cl)s2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccncn2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccnnc2)cc1
InChIInChI=1S/C18H12N4O4S.C16H13N5O2S.C14H9ClN4O3S2.2C14H10N6O3S/c23-14(16-9-12-3-1-2-4-15(12)26-16)10-27-18-19-20-21-22(18)13-7-5-11(6-8-13)17(24)25;1-11(22)12-2-4-14(5-3-12)21-16(18-19-20-21)24-10-15(23)13-6-8-17-9-7-13;15-12-6-5-11(24-12)10(20)7-23-14-16-17-18-19(14)9-3-1-8(2-4-9)13(21)22;21-12(10-5-6-15-16-7-10)8-24-14-17-18-19-20(14)11-3-1-9(2-4-11)13(22)23;21-12(11-5-6-15-8-16-11)7-24-14-17-18-19-20(14)10-3-1-9(2-4-10)13(22)23/h1-9H,10H2,(H,24,25);2-9H,10H2,1H3;1-6H,7H2,(H,21,22);1-7H,8H2,(H,22,23);1-6,8H,7H2,(H,22,23)
InChIKeyDIBQIMKTULFFHT-UHFFFAOYSA-N
MW1785.28 g/mol
LogP10.62
Rot. Bonds30

About 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid

2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 163517588) has the molecular formula C76H54ClN25O15S6 and a molecular weight of 1785.28 g/mol. Its IUPAC name is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
PubChem CID163517588
Molecular FormulaC76H54ClN25O15S6
Molecular Weight1785.28 g/mol
Exact Mass1783.22
IUPAC Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccncc2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccc(Cl)s2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccncn2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccnnc2)cc1
InChIInChI=1S/C18H12N4O4S.C16H13N5O2S.C14H9ClN4O3S2.2C14H10N6O3S/c23-14(16-9-12-3-1-2-4-15(12)26-16)10-27-18-19-20-21-22(18)13-7-5-11(6-8-13)17(24)25;1-11(22)12-2-4-14(5-3-12)21-16(18-19-20-21)24-10-15(23)13-6-8-17-9-7-13;15-12-6-5-11(24-12)10(20)7-23-14-16-17-18-19(14)9-3-1-8(2-4-9)13(21)22;21-12(10-5-6-15-16-7-10)8-24-14-17-18-19-20(14)11-3-1-9(2-4-11)13(22)23;21-12(11-5-6-15-8-16-11)7-24-14-17-18-19-20(14)10-3-1-9(2-4-10)13(22)23/h1-9H,10H2,(H,24,25);2-9H,10H2,1H3;1-6H,7H2,(H,21,22);1-7H,8H2,(H,22,23);1-6,8H,7H2,(H,22,23)
InChIKeyDIBQIMKTULFFHT-UHFFFAOYSA-N
XLogP10.62
TPSA547.21 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds30
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.28
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Analyze 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(1-Benzofuran-2-yl)-2-oxoethyl]-2-(furan-3-yl)thiophene-3-carboxylic acid;4-[bis(3-phenylpropanoyl)amino]-2-(1-ethylpyrazol-3-yl)thiophene-3-carboxylic acid;2-[1-(4-chlorophenyl)pyrazol-4-yl]-4-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;methane
CID 157211241

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid (CID 163517588) is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid is CC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccncc2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccc(Cl)s2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccncn2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2ccnnc2)cc1.
What is the InChIKey of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is DIBQIMKTULFFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S.C16H13N5O2S.C14H9ClN4O3S2.2C14H10N6O3S/c23-14(16-9-12-3-1-2-4-15(12)26-16)10-27-18-19-20-21-22(18)13-7-5-11(6-8-13)17(24)25;1-11(22)12-2-4-14(5-3-12)21-16(18-19-20-21)24-10-15(23)13-6-8-17-9-7-13;15-12-6-5-11(24-12)10(20)7-23-14-16-17-18-19(14)9-3-1-8(2-4-9)13(21)22;21-12(10-5-6-15-16-7-10)8-24-14-17-18-19-20(14)11-3-1-9(2-4-11)13(22)23;21-12(11-5-6-15-8-16-11)7-24-14-17-18-19-20(14)10-3-1-9(2-4-10)13(22)23/h1-9H,10H2,(H,24,25);2-9H,10H2,1H3;1-6H,7H2,(H,21,22);1-7H,8H2,(H,22,23);1-6,8H,7H2,(H,22,23).
What are the key properties of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 1785.28 g/mol, XLogP of 10.62, 30 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyridin-4-ylethanone;4-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyridazin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrimidin-4-ylethyl)sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 163517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).