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

C16H13ClN4O2S — CID 90338511

IUPAC2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C16H13ClN4O2S/c1-9-18-15(12-6-7-13(17)24-12)21-16(19-9)20-11-4-2-10(3-5-11)8-14(22)23/h2-7H,8H2,1H3,(H,22,23)(H,18,19,20,21)
InChIKeyFFCNNVPWBLBJBF-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.93
Rot. Bonds5

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

2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (PubChem CID 90338511) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
PubChem CID90338511
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C16H13ClN4O2S/c1-9-18-15(12-6-7-13(17)24-12)21-16(19-9)20-11-4-2-10(3-5-11)8-14(22)23/h2-7H,8H2,1H3,(H,22,23)(H,18,19,20,21)
InChIKeyFFCNNVPWBLBJBF-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic 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-{[4-(3-Chlorophenyl)-6-Cyclopropyl-1,3,5-Triazin-2-Yl]amino}phenyl)acetic Acid
CID 74221165
2-(4-(2-(5-Bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 15950948
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
2-(4-(2-(4-Bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54583105
2-(4-(5-Ethyl-6-methyl-2-(5-(methylthio)thiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54586994
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
4-[[4-(5-Chloro-2-thienyl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (CID 90338511) is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is Cc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The InChIKey is FFCNNVPWBLBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-9-18-15(12-6-7-13(17)24-12)21-16(19-9)20-11-4-2-10(3-5-11)8-14(22)23/h2-7H,8H2,1H3,(H,22,23)(H,18,19,20,21).
What are the key properties of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid has a molecular weight of 360.83 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 90338511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).