4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid

C16H13ClN4O2S — CID 74221101

IUPAC4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C16H13ClN4O2S/c1-2-13-19-14(11-7-8-12(17)24-11)21-16(20-13)18-10-5-3-9(4-6-10)15(22)23/h3-8H,2H2,1H3,(H,22,23)(H,18,19,20,21)
InChIKeyWFNMVNPOFWVWOM-UHFFFAOYSA-N
MW360.83 g/mol
LogP4.26
Rot. Bonds5

About 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 74221101) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID74221101
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C16H13ClN4O2S/c1-2-13-19-14(11-7-8-12(17)24-11)21-16(20-13)18-10-5-3-9(4-6-10)15(22)23/h3-8H,2H2,1H3,(H,22,23)(H,18,19,20,21)
InChIKeyWFNMVNPOFWVWOM-UHFFFAOYSA-N
XLogP4.26
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid (CID 74221101) is 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid is CCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is WFNMVNPOFWVWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-2-13-19-14(11-7-8-12(17)24-11)21-16(20-13)18-10-5-3-9(4-6-10)15(22)23/h3-8H,2H2,1H3,(H,22,23)(H,18,19,20,21).
What are the key properties of 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 360.83 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 74221101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).