4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid

C18H17N5O4S — CID 16649170

IUPAC4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
SMILESCCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17N5O4S/c1-2-27-15-9-7-14(8-10-15)23-18(20-21-22-23)28-11-16(24)19-13-5-3-12(4-6-13)17(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,25,26)
InChIKeyCUMIRRMIUVHPLM-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.49
Rot. Bonds8

About 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid

4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid (PubChem CID 16649170) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
PubChem CID16649170
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
SMILESCCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17N5O4S/c1-2-27-15-9-7-14(8-10-15)23-18(20-21-22-23)28-11-16(24)19-13-5-3-12(4-6-13)17(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,25,26)
InChIKeyCUMIRRMIUVHPLM-UHFFFAOYSA-N
XLogP2.49
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7455377
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
CID 1172288
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491314
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2732817
4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 4623739
2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1175482
N,N-diethyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 7762487
N-[4-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1207643

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid (CID 16649170) is 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid is CCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is CUMIRRMIUVHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-2-27-15-9-7-14(8-10-15)23-18(20-21-22-23)28-11-16(24)19-13-5-3-12(4-6-13)17(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,25,26).
What are the key properties of 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 399.43 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 16649170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).