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

C15H11ClN4O2S — CID 74221102

IUPAC4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C15H11ClN4O2S/c1-8-17-13(11-6-7-12(16)23-11)20-15(18-8)19-10-4-2-9(3-5-10)14(21)22/h2-7H,1H3,(H,21,22)(H,17,18,19,20)
InChIKeyCDUWCDYMMNSSRC-UHFFFAOYSA-N
MW346.80 g/mol
LogP4.00
Rot. Bonds4

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

4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 74221102) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID74221102
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C15H11ClN4O2S/c1-8-17-13(11-6-7-12(16)23-11)20-15(18-8)19-10-4-2-9(3-5-10)14(21)22/h2-7H,1H3,(H,21,22)(H,17,18,19,20)
InChIKeyCDUWCDYMMNSSRC-UHFFFAOYSA-N
XLogP4.00
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

2-(4-((2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl)amino)phenyl)acetic acid
CID 15951010
4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581120
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
4-[[4-(5-Chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 73603954
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221042
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221099
4-[[4-(5-Chloro-2-thienyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221101
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221104
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221105
4-[[4-(4-Chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221167
4-[[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221169

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid (CID 74221102) is 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is CDUWCDYMMNSSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c1-8-17-13(11-6-7-12(16)23-11)20-15(18-8)19-10-4-2-9(3-5-10)14(21)22/h2-7H,1H3,(H,21,22)(H,17,18,19,20).
What are the key properties of 4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 346.80 g/mol, XLogP of 4.00, 4 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-methyl-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 74221102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).