3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid

C20H20FN5O5S — CID 126499090

IUPAC3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
SMILESCCCCSN(C(=O)n1nnn(-c2c(F)cccc2OC)c1=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H20FN5O5S/c1-3-4-11-32-26(14-8-5-7-13(12-14)18(27)28)20(30)25-19(29)24(22-23-25)17-15(21)9-6-10-16(17)31-2/h5-10,12H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyBJXPVLIDEGETAC-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.20
Rot. Bonds8

About 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid

3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (PubChem CID 126499090) has the molecular formula C20H20FN5O5S and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
PubChem CID126499090
Molecular FormulaC20H20FN5O5S
Molecular Weight461.48 g/mol
Exact Mass461.12
IUPAC Name3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
SMILESCCCCSN(C(=O)n1nnn(-c2c(F)cccc2OC)c1=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H20FN5O5S/c1-3-4-11-32-26(14-8-5-7-13(12-14)18(27)28)20(30)25-19(29)24(22-23-25)17-15(21)9-6-10-16(17)31-2/h5-10,12H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyBJXPVLIDEGETAC-UHFFFAOYSA-N
XLogP3.20
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'amidotetrazole', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (CID 126499090) is 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is CCCCSN(C(=O)n1nnn(-c2c(F)cccc2OC)c1=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The InChIKey is BJXPVLIDEGETAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5S/c1-3-4-11-32-26(14-8-5-7-13(12-14)18(27)28)20(30)25-19(29)24(22-23-25)17-15(21)9-6-10-16(17)31-2/h5-10,12H,3-4,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid has a molecular weight of 461.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 126499090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).