5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid

C74H67ClN16O14S4 — CID 163455321

IUPAC5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1cc(-n2nnnc2SCC(=O)Cc2c(C)cccc2C)c(Cl)cc1C(=O)O.COc1ccccc1CC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.Cc1cccc(C)c1CC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C20H19ClN4O4S.C19H18N4O3S.C18H16N4O4S.C17H14N4O3S/c1-11-5-4-6-12(2)14(11)7-13(26)10-30-20-22-23-24-25(20)17-9-18(29-3)15(19(27)28)8-16(17)21;1-12-4-3-5-13(2)17(12)10-16(24)11-27-19-20-21-22-23(19)15-8-6-14(7-9-15)18(25)26;1-26-16-5-3-2-4-13(16)10-15(23)11-27-18-19-20-21-22(18)14-8-6-12(7-9-14)17(24)25;22-15(10-12-4-2-1-3-5-12)11-25-17-18-19-20-21(17)14-8-6-13(7-9-14)16(23)24/h4-6,8-9H,7,10H2,1-3H3,(H,27,28);3-9H,10-11H2,1-2H3,(H,25,26);2-9H,10-11H2,1H3,(H,24,25);1-9H,10-11H2,(H,23,24)
InChIKeyBJYUBKVSNLKCQR-UHFFFAOYSA-N
MW1568.17 g/mol
LogP10.96
Rot. Bonds30

About 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid

5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 163455321) has the molecular formula C74H67ClN16O14S4 and a molecular weight of 1568.17 g/mol. Its IUPAC name is 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid
PubChem CID163455321
Molecular FormulaC74H67ClN16O14S4
Molecular Weight1568.17 g/mol
Exact Mass1566.36
IUPAC Name5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1cc(-n2nnnc2SCC(=O)Cc2c(C)cccc2C)c(Cl)cc1C(=O)O.COc1ccccc1CC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.Cc1cccc(C)c1CC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C20H19ClN4O4S.C19H18N4O3S.C18H16N4O4S.C17H14N4O3S/c1-11-5-4-6-12(2)14(11)7-13(26)10-30-20-22-23-24-25(20)17-9-18(29-3)15(19(27)28)8-16(17)21;1-12-4-3-5-13(2)17(12)10-16(24)11-27-19-20-21-22-23(19)15-8-6-14(7-9-15)18(25)26;1-26-16-5-3-2-4-13(16)10-15(23)11-27-18-19-20-21-22(18)14-8-6-12(7-9-14)17(24)25;22-15(10-12-4-2-1-3-5-12)11-25-17-18-19-20-21(17)14-8-6-13(7-9-14)16(23)24/h4-6,8-9H,7,10H2,1-3H3,(H,27,28);3-9H,10-11H2,1-2H3,(H,25,26);2-9H,10-11H2,1H3,(H,24,25);1-9H,10-11H2,(H,23,24)
InChIKeyBJYUBKVSNLKCQR-UHFFFAOYSA-N
XLogP10.96
TPSA410.34 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.17
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163711676
(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
5-[(2-methoxyphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647181
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252
2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 175768430
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid (CID 163455321) is 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid is COc1cc(-n2nnnc2SCC(=O)Cc2c(C)cccc2C)c(Cl)cc1C(=O)O.COc1ccccc1CC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.Cc1cccc(C)c1CC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1ccccc1.
What is the InChIKey of 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is BJYUBKVSNLKCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S.C19H18N4O3S.C18H16N4O4S.C17H14N4O3S/c1-11-5-4-6-12(2)14(11)7-13(26)10-30-20-22-23-24-25(20)17-9-18(29-3)15(19(27)28)8-16(17)21;1-12-4-3-5-13(2)17(12)10-16(24)11-27-19-20-21-22-23(19)15-8-6-14(7-9-15)18(25)26;1-26-16-5-3-2-4-13(16)10-15(23)11-27-18-19-20-21-22(18)14-8-6-12(7-9-14)17(24)25;22-15(10-12-4-2-1-3-5-12)11-25-17-18-19-20-21(17)14-8-6-13(7-9-14)16(23)24/h4-6,8-9H,7,10H2,1-3H3,(H,27,28);3-9H,10-11H2,1-2H3,(H,25,26);2-9H,10-11H2,1H3,(H,24,25);1-9H,10-11H2,(H,23,24).
What are the key properties of 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid?
5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 1568.17 g/mol, XLogP of 10.96, 30 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 163455321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).